(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C22H45N9O6 — CID 71413710

About (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 71413710) has the molecular formula C22H45N9O6 and a molecular weight of 531.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 71413710
• Molecular Formula: C22H45N9O6
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.35
• IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C22H45N9O6/c1-13(32)17(20(35)30-16(21(36)37)9-3-5-11-24)31-19(34)15(8-2-4-10-23)29-18(33)14(25)7-6-12-28-22(26)27/h13-17,32H,2-12,23-25H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28)/t13-,14+,15+,16+,17+/m1/s1
• InChIKey: ZRCPMSWWIRFIFT-XAJHFOFHSA-N
• XLogP: -3.45
• TPSA: 287.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	-3.45
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 (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 71413710) is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is ZRCPMSWWIRFIFT-XAJHFOFHSA-N. The full InChI is InChI=1S/C22H45N9O6/c1-13(32)17(20(35)30-16(21(36)37)9-3-5-11-24)31-19(34)15(8-2-4-10-23)29-18(33)14(25)7-6-12-28-22(26)27/h13-17,32H,2-12,23-25H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28)/t13-,14+,15+,16+,17+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 531.66 g/mol, XLogP of -3.45, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 71413710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).