(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C20H38N6O7S — CID 71422466

About (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 71422466) has the molecular formula C20H38N6O7S and a molecular weight of 506.63 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 71422466
• Molecular Formula: C20H38N6O7S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.25
• IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C20H38N6O7S/c1-11(27)16(19(31)25-14(20(32)33)6-7-15(23)28)26-18(30)13(5-3-4-9-21)24-17(29)12(22)8-10-34-2/h11-14,16,27H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)/t11-,12+,13+,14+,16+/m1/s1
• InChIKey: UICMUBROCVFPAA-BLDNINTCSA-N
• XLogP: -2.62
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 71422466) is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UICMUBROCVFPAA-BLDNINTCSA-N. The full InChI is InChI=1S/C20H38N6O7S/c1-11(27)16(19(31)25-14(20(32)33)6-7-15(23)28)26-18(30)13(5-3-4-9-21)24-17(29)12(22)8-10-34-2/h11-14,16,27H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)/t11-,12+,13+,14+,16+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 506.63 g/mol, XLogP of -2.62, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).