5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid

C31H43N9O12 — CID 89339265

About 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid

5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid (PubChem CID 89339265) has the molecular formula C31H43N9O12 and a molecular weight of 733.74 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 89339265
• Molecular Formula: C31H43N9O12
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.30
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC=O)C(=O)NCC(=O)NC(CCCN)C(=O)O
• InChI: InChI=1S/C31H43N9O12/c1-15(42)26(30(50)35-13-24(44)37-19(31(51)52)7-4-8-32)40-29(49)22(11-25(45)46)39-28(48)21(10-23(33)43)38-27(47)20(36-14-41)9-16-12-34-18-6-3-2-5-17(16)18/h2-3,5-6,12,14-15,19-22,26,34,42H,4,7-11,13,32H2,1H3,(H2,33,43)(H,35,50)(H,36,41)(H,37,44)(H,38,47)(H,39,48)(H,40,49)(H,45,46)(H,51,52)
• InChIKey: QQCXWVREDNXHOZ-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 354.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid (CID 89339265) is 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC=O)C(=O)NCC(=O)NC(CCCN)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is QQCXWVREDNXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N9O12/c1-15(42)26(30(50)35-13-24(44)37-19(31(51)52)7-4-8-32)40-29(49)22(11-25(45)46)39-28(48)21(10-23(33)43)38-27(47)20(36-14-41)9-16-12-34-18-6-3-2-5-17(16)18/h2-3,5-6,12,14-15,19-22,26,34,42H,4,7-11,13,32H2,1H3,(H2,33,43)(H,35,50)(H,36,41)(H,37,44)(H,38,47)(H,39,48)(H,40,49)(H,45,46)(H,51,52).

What are the key properties of 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid?

5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 733.74 g/mol, XLogP of -4.57, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-formamido-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 89339265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).