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

C31H40N8O7 — CID 19942714

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 19942714) has the molecular formula C31H40N8O7 and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 19942714
• Molecular Formula: C31H40N8O7
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.30
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H40N8O7/c32-21(16-19-17-36-22-10-5-4-9-20(19)22)27(42)37-23(11-6-14-35-31(33)34)28(43)39-25(15-18-7-2-1-3-8-18)29(44)38-24(30(45)46)12-13-26(40)41/h1-5,7-10,17,21,23-25,36H,6,11-16,32H2,(H,37,42)(H,38,44)(H,39,43)(H,40,41)(H,45,46)(H4,33,34,35)
• InChIKey: JJINLPXGKHFTOV-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 268.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 19942714) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is NC(N)=NCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is JJINLPXGKHFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O7/c32-21(16-19-17-36-22-10-5-4-9-20(19)22)27(42)37-23(11-6-14-35-31(33)34)28(43)39-25(15-18-7-2-1-3-8-18)29(44)38-24(30(45)46)12-13-26(40)41/h1-5,7-10,17,21,23-25,36H,6,11-16,32H2,(H,37,42)(H,38,44)(H,39,43)(H,40,41)(H,45,46)(H4,33,34,35).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 636.71 g/mol, XLogP of -0.26, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).