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

C20H37N9O8S — CID 10128954

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

(2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10128954) has the molecular formula C20H37N9O8S and a molecular weight of 563.64 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10128954
• Molecular Formula: C20H37N9O8S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.25
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H37N9O8S/c1-9(30)15(22)18(35)28-10(4-5-13(21)31)16(33)26-7-14(32)27-12(8-38)17(34)29-11(19(36)37)3-2-6-25-20(23)24/h9-12,15,30,38H,2-8,22H2,1H3,(H2,21,31)(H,26,33)(H,27,32)(H,28,35)(H,29,34)(H,36,37)(H4,23,24,25)/t9-,10+,11+,12+,15+/m1/s1
• InChIKey: UUMMIEPNAOTDOX-SQRMYFJTSA-N
• XLogP: -5.40
• TPSA: 307.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	-5.40
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)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10128954) is (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is UUMMIEPNAOTDOX-SQRMYFJTSA-N. The full InChI is InChI=1S/C20H37N9O8S/c1-9(30)15(22)18(35)28-10(4-5-13(21)31)16(33)26-7-14(32)27-12(8-38)17(34)29-11(19(36)37)3-2-6-25-20(23)24/h9-12,15,30,38H,2-8,22H2,1H3,(H2,21,31)(H,26,33)(H,27,32)(H,28,35)(H,29,34)(H,36,37)(H4,23,24,25)/t9-,10+,11+,12+,15+/m1/s1.

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

(2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 563.64 g/mol, XLogP of -5.40, 18 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10128954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).