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

C17H29N7O9S — CID 18246988

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18246988) has the molecular formula C17H29N7O9S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 18246988
• Molecular Formula: C17H29N7O9S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N7O9S/c18-7(4-11(25)26)13(29)22-8(2-1-3-21-17(19)20)14(30)24-10(6-34)15(31)23-9(16(32)33)5-12(27)28/h7-10,34H,1-6,18H2,(H,22,29)(H,23,31)(H,24,30)(H,25,26)(H,27,28)(H,32,33)(H4,19,20,21)
• InChIKey: PPBSRCQEKWICAP-UHFFFAOYSA-N
• XLogP: -4.21
• TPSA: 289.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	-4.21
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]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18246988) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

The InChIKey is PPBSRCQEKWICAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O9S/c18-7(4-11(25)26)13(29)22-8(2-1-3-21-17(19)20)14(30)24-10(6-34)15(31)23-9(16(32)33)5-12(27)28/h7-10,34H,1-6,18H2,(H,22,29)(H,23,31)(H,24,30)(H,25,26)(H,27,28)(H,32,33)(H4,19,20,21).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 507.53 g/mol, XLogP of -4.21, 16 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]butanedioic acid is sourced from PubChem (CID 18246988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).