2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

C27H39N9O8 — CID 22701313

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 22701313) has the molecular formula C27H39N9O8 and a molecular weight of 617.66 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 22701313
• Molecular Formula: C27H39N9O8
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.29
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H39N9O8/c28-16(7-9-21(29)37)23(40)34-18(6-3-11-32-27(30)31)24(41)36-20(12-14-13-33-17-5-2-1-4-15(14)17)25(42)35-19(26(43)44)8-10-22(38)39/h1-2,4-5,13,16,18-20,33H,3,6-12,28H2,(H2,29,37)(H,34,40)(H,35,42)(H,36,41)(H,38,39)(H,43,44)(H4,30,31,32)
• InChIKey: PYUMURWTOHSGNH-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 311.20 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	617.66
LogP ≤ 5	-2.24
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 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 22701313) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The InChIKey is PYUMURWTOHSGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O8/c28-16(7-9-21(29)37)23(40)34-18(6-3-11-32-27(30)31)24(41)36-20(12-14-13-33-17-5-2-1-4-15(14)17)25(42)35-19(26(43)44)8-10-22(38)39/h1-2,4-5,13,16,18-20,33H,3,6-12,28H2,(H2,29,37)(H,34,40)(H,35,42)(H,36,41)(H,38,39)(H,43,44)(H4,30,31,32).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 617.66 g/mol, XLogP of -2.24, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22701313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).