3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C43H60N8O8 — CID 10485558

About 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 10485558) has the molecular formula C43H60N8O8 and a molecular weight of 817.00 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 10485558
• Molecular Formula: C43H60N8O8
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.45
• IUPAC Name: 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C43H60N8O8/c1-26(2)21-31(44)39(55)49-35(23-28-13-7-4-8-14-28)42(58)48-33(17-18-37(45)52)41(57)51-36(24-29-25-47-32-16-10-9-15-30(29)32)43(59)50-34(22-27-11-5-3-6-12-27)40(56)46-20-19-38(53)54/h3,5-6,9-12,15-16,25-26,28,31,33-36,47H,4,7-8,13-14,17-24,44H2,1-2H3,(H2,45,52)(H,46,56)(H,48,58)(H,49,55)(H,50,59)(H,51,57)(H,53,54)/t31-,33-,34-,35-,36-/m0/s1
• InChIKey: BRYKOIRFTQSLCF-AWSJBNSNSA-N
• XLogP: 2.09
• TPSA: 267.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.00
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 10485558) is 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is BRYKOIRFTQSLCF-AWSJBNSNSA-N. The full InChI is InChI=1S/C43H60N8O8/c1-26(2)21-31(44)39(55)49-35(23-28-13-7-4-8-14-28)42(58)48-33(17-18-37(45)52)41(57)51-36(24-29-25-47-32-16-10-9-15-30(29)32)43(59)50-34(22-27-11-5-3-6-12-27)40(56)46-20-19-38(53)54/h3,5-6,9-12,15-16,25-26,28,31,33-36,47H,4,7-8,13-14,17-24,44H2,1-2H3,(H2,45,52)(H,46,56)(H,48,58)(H,49,55)(H,50,59)(H,51,57)(H,53,54)/t31-,33-,34-,35-,36-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 817.00 g/mol, XLogP of 2.09, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10485558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).