(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide

C19H36N6O5S3 — CID 118296255

About (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide (PubChem CID 118296255) has the molecular formula C19H36N6O5S3 and a molecular weight of 524.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide
• PubChem CID: 118296255
• Molecular Formula: C19H36N6O5S3
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O
• InChI: InChI=1S/C19H36N6O5S3/c1-11(26)22-15(10-32)19(30)24-13(6-8-33-2)18(29)23-12(5-3-4-7-20)17(28)25-14(9-31)16(21)27/h12-15,31-32H,3-10,20H2,1-2H3,(H2,21,27)(H,22,26)(H,23,29)(H,24,30)(H,25,28)/t12-,13-,14-,15-/m0/s1
• InChIKey: GMABJXHOHFHSLT-AJNGGQMLSA-N
• XLogP: -1.83
• TPSA: 185.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide (CID 118296255) is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide is CSCC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide?

The InChIKey is GMABJXHOHFHSLT-AJNGGQMLSA-N. The full InChI is InChI=1S/C19H36N6O5S3/c1-11(26)22-15(10-32)19(30)24-13(6-8-33-2)18(29)23-12(5-3-4-7-20)17(28)25-14(9-31)16(21)27/h12-15,31-32H,3-10,20H2,1-2H3,(H2,21,27)(H,22,26)(H,23,29)(H,24,30)(H,25,28)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide has a molecular weight of 524.74 g/mol, XLogP of -1.83, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]hexanamide is sourced from PubChem (CID 118296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).