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

C25H37N9O6S — CID 18483578

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18483578) has the molecular formula C25H37N9O6S and a molecular weight of 591.70 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18483578
• Molecular Formula: C25H37N9O6S
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C25H37N9O6S/c26-15(7-8-20(27)35)21(36)33-18(10-13-11-31-16-5-2-1-4-14(13)16)23(38)32-17(6-3-9-30-25(28)29)22(37)34-19(12-41)24(39)40/h1-2,4-5,11,15,17-19,31,41H,3,6-10,12,26H2,(H2,27,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40)(H4,28,29,30)
• InChIKey: TVTWXBXYNCQUPQ-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 273.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	-2.17
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 18483578) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is TVTWXBXYNCQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O6S/c26-15(7-8-20(27)35)21(36)33-18(10-13-11-31-16-5-2-1-4-14(13)16)23(38)32-17(6-3-9-30-25(28)29)22(37)34-19(12-41)24(39)40/h1-2,4-5,11,15,17-19,31,41H,3,6-10,12,26H2,(H2,27,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40)(H4,28,29,30).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 591.70 g/mol, XLogP of -2.17, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18483578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).