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

C14H26N6O7 — CID 145453932

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 145453932) has the molecular formula C14H26N6O7 and a molecular weight of 390.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 145453932
• Molecular Formula: C14H26N6O7
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H26N6O7/c15-7(2-1-5-18-14(16)17)11(24)20-9(6-21)12(25)19-8(13(26)27)3-4-10(22)23/h7-9,21H,1-6,15H2,(H,19,25)(H,20,24)(H,22,23)(H,26,27)(H4,16,17,18)/t7-,8-,9-/m0/s1
• InChIKey: ISJWBVIYRBAXEB-CIUDSAMLSA-N
• XLogP: -3.72
• TPSA: 243.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 145453932) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

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

The InChIKey is ISJWBVIYRBAXEB-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H26N6O7/c15-7(2-1-5-18-14(16)17)11(24)20-9(6-21)12(25)19-8(13(26)27)3-4-10(22)23/h7-9,21H,1-6,15H2,(H,19,25)(H,20,24)(H,22,23)(H,26,27)(H4,16,17,18)/t7-,8-,9-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 390.40 g/mol, XLogP of -3.72, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).