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

C16H27N7O9 — CID 175757732

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

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 175757732) has the molecular formula C16H27N7O9 and a molecular weight of 461.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 175757732
• Molecular Formula: C16H27N7O9
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.19
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H27N7O9/c17-7(2-1-3-20-16(18)19)13(29)23-8(4-11(25)26)14(30)21-6-10(24)22-9(15(31)32)5-12(27)28/h7-9H,1-6,17H2,(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H,27,28)(H,31,32)(H4,18,19,20)/t7-,8-,9-/m0/s1
• InChIKey: LSOURWFXKIWDPH-CIUDSAMLSA-N
• XLogP: -4.51
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	-4.51
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 (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid (CID 175757732) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid is NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

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

The InChIKey is LSOURWFXKIWDPH-CIUDSAMLSA-N. The full InChI is InChI=1S/C16H27N7O9/c17-7(2-1-3-20-16(18)19)13(29)23-8(4-11(25)26)14(30)21-6-10(24)22-9(15(31)32)5-12(27)28/h7-9H,1-6,17H2,(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H,27,28)(H,31,32)(H4,18,19,20)/t7-,8-,9-/m0/s1.

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

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 461.43 g/mol, XLogP of -4.51, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).