4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C25H35N7O7 — CID 22656012

About 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22656012) has the molecular formula C25H35N7O7 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22656012
• Molecular Formula: C25H35N7O7
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C25H35N7O7/c1-3-12(2)21(32-22(35)15(26)9-19(27)33)24(37)30-17(23(36)31-18(25(38)39)10-20(28)34)8-13-11-29-16-7-5-4-6-14(13)16/h4-7,11-12,15,17-18,21,29H,3,8-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39)
• InChIKey: GNEZMQHVMAETQN-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 252.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 22656012) is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GNEZMQHVMAETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O7/c1-3-12(2)21(32-22(35)15(26)9-19(27)33)24(37)30-17(23(36)31-18(25(38)39)10-20(28)34)8-13-11-29-16-7-5-4-6-14(13)16/h4-7,11-12,15,17-18,21,29H,3,8-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39).

What are the key properties of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 545.60 g/mol, XLogP of -1.63, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).