(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]pentanediamide; acetic acid

• ChemBase ID: 132625
• Molecular Formular: C76H110N20O15S
• Molecular Mass: 1575.8766
• Monoisotopic Mass: 1574.81802392
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N.CC(=O)O
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCC(=O)N)CCC(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C74H106N20O13S.C2H4O2/c1-42(2)36-55(66(100)85-51(63(79)97)30-35-108-3)89-68(102)58(39-45-41-84-50-22-10-8-19-47(45)50)92-67(101)56(37-43-16-5-4-6-17-43)90-69(103)57(38-44-40-83-49-21-9-7-18-46(44)49)91-65(99)52(26-28-61(77)95)86-64(98)53(27-29-62(78)96)87-70(104)60-25-15-34-94(60)73(107)54(23-11-12-31-75)88-71(105)59-24-14-33-93(59)72(106)48(76)20-13-32-82-74(80)81;1-2(3)4/h4-10,16-19,21-22,40-42,48,51-60,83-84H,11-15,20,23-39,75-76H2,1-3H3,(H2,77,95)(H2,78,96)(H2,79,97)(H,85,100)(H,86,98)(H,87,104)(H,88,105)(H,89,102)(H,90,103)(H,91,99)(H,92,101)(H4,80,81,82);1H3,(H,3,4)/t48-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-;/m0./s1
• InChIKey: VVOKNUZJEDEUTC-GDSHFHCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]pentanediamide; acetic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]pentanediamide; acetic acid
• Synonyms: [D-Pro2, D-Trp7,9]-Substance P acetate salt; [D-Pro2, D-Trp7,9]-P 物质 乙酸盐

Database IDs

• MDL Number: MFCD00237268
• PubChem SID: 162226902; 24899430
• PubChem CID: 71308585

CALCULATED PROPERTIES

• Acid pKa: 11.534295
• H Acceptors: 18
• H Donor: 18
• LogD (pH = 5.5): -10.132784
• LogD (pH = 7.4): -8.028257
• Log P: -3.1346886
• Molar Refractivity: 413.4272 cm^3
• Polarizability: 159.15698 Å^3
• Polar Surface Area: 548.21 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - S0145

Amino Acid Sequence
Arg-Pro-Lys-Pro-Gln-Gln-Trp-Phe-Trp-Leu-Met-NH2
Biochem/physiol Actions
P 物质拮抗剂
Linkage
类似于 S4509，但由 Sigma 生产。