(2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide

C24H36N4O4S — CID 163682236

About (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide (PubChem CID 163682236) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide
• PubChem CID: 163682236
• Molecular Formula: C24H36N4O4S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.25
• IUPAC Name: (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)C[C@H](C=O)CCC/N=C(\C)N
• InChI: InChI=1S/C24H36N4O4S/c1-17(25)26-12-7-10-20(16-29)15-23(31)21(11-13-33-3)28-24(32)22(27-18(2)30)14-19-8-5-4-6-9-19/h4-6,8-9,16,20-22H,7,10-15H2,1-3H3,(H2,25,26)(H,27,30)(H,28,32)/t20-,21+,22+/m1/s1
• InChIKey: SSIWMXWCFDNAJL-FSSWDIPSSA-N
• XLogP: 1.90
• TPSA: 130.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide (CID 163682236) is (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)C[C@H](C=O)CCC/N=C(\C)N.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide?

The InChIKey is SSIWMXWCFDNAJL-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-17(25)26-12-7-10-20(16-29)15-23(31)21(11-13-33-3)28-24(32)22(27-18(2)30)14-19-8-5-4-6-9-19/h4-6,8-9,16,20-22H,7,10-15H2,1-3H3,(H2,25,26)(H,27,30)(H,28,32)/t20-,21+,22+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide has a molecular weight of 476.64 g/mol, XLogP of 1.90, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 163682236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).