5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C33H41N7O6 — CID 18301477

About 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18301477) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18301477
• Molecular Formula: C33H41N7O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C33H41N7O6/c1-18(2)13-23(34)30(42)39-27(14-19-16-36-24-9-5-3-7-21(19)24)32(44)40-28(15-20-17-37-25-10-6-4-8-22(20)25)31(43)38-26(33(45)46)11-12-29(35)41/h3-10,16-18,23,26-28,36-37H,11-15,34H2,1-2H3,(H2,35,41)(H,38,43)(H,39,42)(H,40,44)(H,45,46)
• InChIKey: QQGPJCRUORKCOX-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 225.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18301477) is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QQGPJCRUORKCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-18(2)13-23(34)30(42)39-27(14-19-16-36-24-9-5-3-7-21(19)24)32(44)40-28(15-20-17-37-25-10-6-4-8-22(20)25)31(43)38-26(33(45)46)11-12-29(35)41/h3-10,16-18,23,26-28,36-37H,11-15,34H2,1-2H3,(H2,35,41)(H,38,43)(H,39,42)(H,40,44)(H,45,46).

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

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 631.73 g/mol, XLogP of 1.61, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18301477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).