(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C21H39N9O6 — CID 10142432

About (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 10142432) has the molecular formula C21H39N9O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 10142432
• Molecular Formula: C21H39N9O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.30
• IUPAC Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C21H39N9O6/c22-8-2-1-5-14(20(35)36)29-19(34)15(11-16(23)31)30-18(33)13(7-4-10-27-21(24)25)28-17(32)12-6-3-9-26-12/h12-15,26H,1-11,22H2,(H2,23,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,24,25,27)/t12-,13-,14-,15-/m0/s1
• InChIKey: YQGNHBCMKHMCOQ-AJNGGQMLSA-N
• XLogP: -3.66
• TPSA: 270.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	-3.66
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)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 10142432) is (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is YQGNHBCMKHMCOQ-AJNGGQMLSA-N. The full InChI is InChI=1S/C21H39N9O6/c22-8-2-1-5-14(20(35)36)29-19(34)15(11-16(23)31)30-18(33)13(7-4-10-27-21(24)25)28-17(32)12-6-3-9-26-12/h12-15,26H,1-11,22H2,(H2,23,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,24,25,27)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 513.60 g/mol, XLogP of -3.66, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 10142432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).