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

C16H29N7O9 — CID 22650393

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 22650393) has the molecular formula C16H29N7O9 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 22650393
• Molecular Formula: C16H29N7O9
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N7O9/c17-7(2-1-3-20-16(18)19)12(28)22-9(5-24)14(30)23-10(6-25)13(29)21-8(15(31)32)4-11(26)27/h7-10,24-25H,1-6,17H2,(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32)(H4,18,19,20)
• InChIKey: RHDUJLNAXBQLAM-UHFFFAOYSA-N
• XLogP: -5.63
• TPSA: 292.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	-5.63
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 22650393) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The InChIKey is RHDUJLNAXBQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O9/c17-7(2-1-3-20-16(18)19)12(28)22-9(5-24)14(30)23-10(6-25)13(29)21-8(15(31)32)4-11(26)27/h7-10,24-25H,1-6,17H2,(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32)(H4,18,19,20).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 463.45 g/mol, XLogP of -5.63, 15 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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22650393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).