4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C31H40N8O8 — CID 22651006

About 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 22651006) has the molecular formula C31H40N8O8 and a molecular weight of 652.71 g/mol. Its IUPAC name is 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 22651006
• Molecular Formula: C31H40N8O8
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.30
• IUPAC Name: 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H40N8O8/c32-21(5-3-13-35-31(33)34)27(43)38-24(15-18-16-36-22-6-2-1-4-20(18)22)29(45)37-23(11-12-26(41)42)28(44)39-25(30(46)47)14-17-7-9-19(40)10-8-17/h1-2,4,6-10,16,21,23-25,36,40H,3,5,11-15,32H2,(H,37,45)(H,38,43)(H,39,44)(H,41,42)(H,46,47)(H4,33,34,35)
• InChIKey: YGAIAGHCHBXVQS-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 22651006) is 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is YGAIAGHCHBXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O8/c32-21(5-3-13-35-31(33)34)27(43)38-24(15-18-16-36-22-6-2-1-4-20(18)22)29(45)37-23(11-12-26(41)42)28(44)39-25(30(46)47)14-17-7-9-19(40)10-8-17/h1-2,4,6-10,16,21,23-25,36,40H,3,5,11-15,32H2,(H,37,45)(H,38,43)(H,39,44)(H,41,42)(H,46,47)(H4,33,34,35).

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

4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 652.71 g/mol, XLogP of -0.56, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22651006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).