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

C16H29N7O8 — CID 18243599

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18243599) has the molecular formula C16H29N7O8 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 18243599
• Molecular Formula: C16H29N7O8
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N7O8/c17-8(2-1-5-20-16(18)19)13(28)21-6-11(25)22-10(7-24)14(29)23-9(15(30)31)3-4-12(26)27/h8-10,24H,1-7,17H2,(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)(H4,18,19,20)
• InChIKey: RCAIJAHHIWKMEY-UHFFFAOYSA-N
• XLogP: -4.61
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	-4.61
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-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18243599) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is RCAIJAHHIWKMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O8/c17-8(2-1-5-20-16(18)19)13(28)21-6-11(25)22-10(7-24)14(29)23-9(15(30)31)3-4-12(26)27/h8-10,24H,1-7,17H2,(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)(H4,18,19,20).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 447.45 g/mol, XLogP of -4.61, 15 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-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18243599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).