3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 105381
• Molecular Formular: C57H68N12O10
• Molecular Mass: 1081.22422
• Monoisotopic Mass: 1080.51813644
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)
• InChIKey: QQHOFZNACVKNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
• Synonyms: [Tyr^5,D-Trp^6,8,9,Lys^10]-α-NEUROKININ A, Fragment 4-10

Database IDs

• CAS Number: 135306-85-3
• PubChem SID: 162093603
• PubChem CID: 16219625

CALCULATED PROPERTIES

• Acid pKa: 3.3313324
• H Acceptors: 12
• H Donor: 14
• LogD (pH = 5.5): -2.6871297
• LogD (pH = 7.4): -1.0185281
• Log P: -0.34147888
• Molar Refractivity: 292.1635 cm^3
• Polarizability: 117.067055 Å^3
• Polar Surface Area: 374.63 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02159979

(MEN 10376)
Asp-Tyr-D-Trp-Val-DTrp-DTrp-Lys-NH₂
Purity: 97%

REFERENCES

• Maggi, C.A., et al., J. Pharm. and Exp. Ther., 257: 1172 (1991).