2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C26H38N8O7S — CID 18310982

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 18310982) has the molecular formula C26H38N8O7S and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18310982
• Molecular Formula: C26H38N8O7S
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H38N8O7S/c1-42-10-8-16(27)22(37)32-18(7-4-9-30-26(28)29)23(38)33-19(24(39)34-20(25(40)41)12-21(35)36)11-14-13-31-17-6-3-2-5-15(14)17/h2-3,5-6,13,16,18-20,31H,4,7-12,27H2,1H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)(H,40,41)(H4,28,29,30)
• InChIKey: MQTKYWWLOUSMIR-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 268.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	9
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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 18310982) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is MQTKYWWLOUSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O7S/c1-42-10-8-16(27)22(37)32-18(7-4-9-30-26(28)29)23(38)33-19(24(39)34-20(25(40)41)12-21(35)36)11-14-13-31-17-6-3-2-5-15(14)17/h2-3,5-6,13,16,18-20,31H,4,7-12,27H2,1H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)(H,40,41)(H4,28,29,30).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 606.71 g/mol, XLogP of -1.14, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).