2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C30H35N7O7 — CID 18744036

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18744036) has the molecular formula C30H35N7O7 and a molecular weight of 605.65 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18744036
• Molecular Formula: C30H35N7O7
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H35N7O7/c31-20(15-38)27(40)36-24(11-16-13-33-21-7-3-1-5-18(16)21)29(42)35-23(9-10-26(32)39)28(41)37-25(30(43)44)12-17-14-34-22-8-4-2-6-19(17)22/h1-8,13-14,20,23-25,33-34,38H,9-12,15,31H2,(H2,32,39)(H,35,42)(H,36,40)(H,37,41)(H,43,44)
• InChIKey: USQPCKLQJKMZRA-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 245.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18744036) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is USQPCKLQJKMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O7/c31-20(15-38)27(40)36-24(11-16-13-33-21-7-3-1-5-18(16)21)29(42)35-23(9-10-26(32)39)28(41)37-25(30(43)44)12-17-14-34-22-8-4-2-6-19(17)22/h1-8,13-14,20,23-25,33-34,38H,9-12,15,31H2,(H2,32,39)(H,35,42)(H,36,40)(H,37,41)(H,43,44).

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

2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 605.65 g/mol, XLogP of -0.44, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).