N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]-4-hydroxypyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamide

• ChemBase ID: 133225
• Molecular Formular: C55H75N17O14
• Molecular Mass: 1198.2895
• Monoisotopic Mass: 1197.56794017
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CC(CC1C(=O)NCC(=O)N)O)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CC(CC1C(=O)NCC(=O)N)O)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1
• InChI: InChI=1S/C55H75N17O14/c1-28(2)16-38(49(81)67-37(8-5-15-60-55(57)58)54(86)72-25-33(75)20-43(72)53(85)62-23-44(56)76)66-46(78)24-63-47(79)39(17-29-9-11-32(74)12-10-29)68-52(84)42(26-73)71-50(82)40(18-30-21-61-35-7-4-3-6-34(30)35)69-51(83)41(19-31-22-59-27-64-31)70-48(80)36-13-14-45(77)65-36/h3-4,6-7,9-12,21-22,27-28,33,36-43,61,73-75H,5,8,13-20,23-26H2,1-2H3,(H2,56,76)(H,59,64)(H,62,85)(H,63,79)(H,65,77)(H,66,78)(H,67,81)(H,68,84)(H,69,83)(H,70,80)(H,71,82)(H4,57,58,60)
• InChIKey: IFKVSSKFSAFSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]-4-hydroxypyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamide
• IUPAC Traditional name: N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopentan-2-yl}-2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamide
• Synonyms: pGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Hyp-Gly-NH2; [Hyp9]-LH-RH

Database IDs

• CAS Number: 67019-13-0
• MDL Number: MFCD00214314
• PubChem SID: 24896454; 162227502
• PubChem CID: 4093586

CALCULATED PROPERTIES

• Acid pKa: 9.48934
• H Acceptors: 18
• H Donor: 18
• LogD (pH = 5.5): -9.8412485
• LogD (pH = 7.4): -9.0939665
• Log P: -7.3961377
• Molar Refractivity: 314.116 cm^3
• Polarizability: 118.52778 Å^3
• Polar Surface Area: 492.36 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Nts(299757)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - L7154

Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Hyp-Gly-NH2