(2S)-2-{[(2S)-1-[(2R)-1-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2S)-2-(phenylformamido)propanamido]propanamido]propanamido]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamide

• ChemBase ID: 133039
• Molecular Formular: C49H61N9O8
• Molecular Mass: 904.06414
• Monoisotopic Mass: 903.46430996
• SMILES: CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1
• Canonical SMILES: CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C49H61N9O8/c1-4-5-21-37(42(50)59)54-47(64)40-23-14-25-57(40)49(66)41-24-15-26-58(41)48(65)39(27-32-16-8-6-9-17-32)56-46(63)38(28-34-29-51-36-22-13-12-20-35(34)36)55-44(61)31(3)52-43(60)30(2)53-45(62)33-18-10-7-11-19-33/h6-13,16-20,22,29-31,37-41,51H,4-5,14-15,21,23-28H2,1-3H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,64)(H,55,61)(H,56,63)/t30-,31-,37-,38+,39-,40-,41+/m0/s1
• InChIKey: CWEISCOCKRHHOU-UJYVDGJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2R)-1-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2S)-2-(phenylformamido)propanamido]propanamido]propanamido]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamide
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2R)-1-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2S)-2-(phenylformamido)propanamido]propanamido]propanamido]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamide
• Synonyms: GR 94800

Database IDs

• CAS Number: 141636-65-9
• MDL Number: MFCD00214618
• PubChem SID: 162227316
• PubChem CID: 5487475

CALCULATED PROPERTIES

• Acid pKa: 11.761832
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 2.4366584
• LogD (pH = 7.4): 2.436642
• Log P: 2.4366586
• Molar Refractivity: 245.6469 cm^3
• Polarizability: 96.14824 Å^3
• Polar Surface Area: 245.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; H2O: insoluble; methanol: soluble1.3 mg/mL
• Apperance: white powder

Safety Information

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

Pharmacology Properties

• Gene Information: human ... TACR2(6865)mouse ... TACR2(21337)rat ... TACR2(25007)

Product Information

• Purity: >96%

DETAILS

Sigma Aldrich - G130

Amino Acid Sequence
Phenyl-CO-Ala-Ala-Trp-Phe-Pro-Pro-Nle-NH2
Biochem/physiol Actions
Selective NK-2 tachykinin receptor antagonist.