2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C18H31N7O9S — CID 18246990

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 18246990) has the molecular formula C18H31N7O9S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 18246990
• Molecular Formula: C18H31N7O9S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N7O9S/c19-8(6-13(28)29)14(30)23-9(2-1-5-22-18(20)21)15(31)25-11(7-35)16(32)24-10(17(33)34)3-4-12(26)27/h8-11,35H,1-7,19H2,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29)(H,33,34)(H4,20,21,22)
• InChIKey: KUSZCKNJVQCEPU-UHFFFAOYSA-N
• XLogP: -3.82
• TPSA: 289.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 18246990) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is KUSZCKNJVQCEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O9S/c19-8(6-13(28)29)14(30)23-9(2-1-5-22-18(20)21)15(31)25-11(7-35)16(32)24-10(17(33)34)3-4-12(26)27/h8-11,35H,1-7,19H2,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29)(H,33,34)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 521.55 g/mol, XLogP of -3.82, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).