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

C23H46N10O6S — CID 11180839

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 11180839) has the molecular formula C23H46N10O6S and a molecular weight of 590.75 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 11180839
• Molecular Formula: C23H46N10O6S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.33
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)O
• InChI: InChI=1S/C23H46N10O6S/c24-9-3-1-6-15(31-18(34)12-30-19(35)14(26)13-40)20(36)32-16(8-5-11-29-23(27)28)21(37)33-17(22(38)39)7-2-4-10-25/h14-17,40H,1-13,24-26H2,(H,30,35)(H,31,34)(H,32,36)(H,33,37)(H,38,39)(H4,27,28,29)/t14-,15-,16-,17-/m0/s1
• InChIKey: KJVVMRURBCSZHH-QAETUUGQSA-N
• XLogP: -3.79
• TPSA: 296.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 11180839) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is KJVVMRURBCSZHH-QAETUUGQSA-N. The full InChI is InChI=1S/C23H46N10O6S/c24-9-3-1-6-15(31-18(34)12-30-19(35)14(26)13-40)20(36)32-16(8-5-11-29-23(27)28)21(37)33-17(22(38)39)7-2-4-10-25/h14-17,40H,1-13,24-26H2,(H,30,35)(H,31,34)(H,32,36)(H,33,37)(H,38,39)(H4,27,28,29)/t14-,15-,16-,17-/m0/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 590.75 g/mol, XLogP of -3.79, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 11180839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).