2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C24H35N7O7 — CID 19946489

About 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19946489) has the molecular formula C24H35N7O7 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19946489
• Molecular Formula: C24H35N7O7
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C24H35N7O7/c25-8-4-3-7-17(22(35)30-18(10-20(27)33)23(36)31-19(12-32)24(37)38)29-21(34)15(26)9-13-11-28-16-6-2-1-5-14(13)16/h1-2,5-6,11,15,17-19,28,32H,3-4,7-10,12,25-26H2,(H2,27,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38)
• InChIKey: QPSQYWMQOKJAEY-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 255.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 19946489) is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is QPSQYWMQOKJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O7/c25-8-4-3-7-17(22(35)30-18(10-20(27)33)23(36)31-19(12-32)24(37)38)29-21(34)15(26)9-13-11-28-16-6-2-1-5-14(13)16/h1-2,5-6,11,15,17-19,28,32H,3-4,7-10,12,25-26H2,(H2,27,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38).

What are the key properties of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 533.59 g/mol, XLogP of -2.43, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19946489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).