(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid

C20H39N9O7S — CID 10030440

About (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid (PubChem CID 10030440) has the molecular formula C20H39N9O7S and a molecular weight of 549.66 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
• PubChem CID: 10030440
• Molecular Formula: C20H39N9O7S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CS)C(=O)N[C@@H](CCCN)C(=O)O
• InChI: InChI=1S/C20H39N9O7S/c1-10(30)15(22)18(34)28-11(5-3-7-25-20(23)24)16(32)26-8-14(31)27-13(9-37)17(33)29-12(19(35)36)4-2-6-21/h10-13,15,30,37H,2-9,21-22H2,1H3,(H,26,32)(H,27,31)(H,28,34)(H,29,33)(H,35,36)(H4,23,24,25)/t10-,11-,12+,13-,15+/m1/s1
• InChIKey: CPFXHBJKKLPJJM-VVSAWPALSA-N
• XLogP: -4.93
• TPSA: 290.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	-4.93
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)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid (CID 10030440) is (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CS)C(=O)N[C@@H](CCCN)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The InChIKey is CPFXHBJKKLPJJM-VVSAWPALSA-N. The full InChI is InChI=1S/C20H39N9O7S/c1-10(30)15(22)18(34)28-11(5-3-7-25-20(23)24)16(32)26-8-14(31)27-13(9-37)17(33)29-12(19(35)36)4-2-6-21/h10-13,15,30,37H,2-9,21-22H2,1H3,(H,26,32)(H,27,31)(H,28,34)(H,29,33)(H,35,36)(H4,23,24,25)/t10-,11-,12+,13-,15+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid has a molecular weight of 549.66 g/mol, XLogP of -4.93, 18 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 10030440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).