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

C27H38N8O9 — CID 18242624

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

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18242624) has the molecular formula C27H38N8O9 and a molecular weight of 618.65 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18242624
• Molecular Formula: C27H38N8O9
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.28
• IUPAC Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H38N8O9/c28-16(5-3-11-31-27(29)30)23(40)33-18(7-9-21(36)37)24(41)34-19(8-10-22(38)39)25(42)35-20(26(43)44)12-14-13-32-17-6-2-1-4-15(14)17/h1-2,4,6,13,16,18-20,32H,3,5,7-12,28H2,(H,33,40)(H,34,41)(H,35,42)(H,36,37)(H,38,39)(H,43,44)(H4,29,30,31)
• InChIKey: VSDZNWPETIRWDG-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 305.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	-1.64
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18242624) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is VSDZNWPETIRWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O9/c28-16(5-3-11-31-27(29)30)23(40)33-18(7-9-21(36)37)24(41)34-19(8-10-22(38)39)25(42)35-20(26(43)44)12-14-13-32-17-6-2-1-4-15(14)17/h1-2,4,6,13,16,18-20,32H,3,5,7-12,28H2,(H,33,40)(H,34,41)(H,35,42)(H,36,37)(H,38,39)(H,43,44)(H4,29,30,31).

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

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 618.65 g/mol, XLogP of -1.64, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).