(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide

C29H48N4O7S — CID 10393741

About (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide

(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide (PubChem CID 10393741) has the molecular formula C29H48N4O7S and a molecular weight of 596.79 g/mol. Its IUPAC name is (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide.

Molecular Properties

• Compound Name: (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
• PubChem CID: 10393741
• Molecular Formula: C29H48N4O7S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.32
• IUPAC Name: (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide
• SMILES: C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
• InChI: InChI=1S/C29H48N4O7S/c1-4-11-25(31-27(35)21-30-41(38,39)33-16-18-40-19-17-33)29(37)32-24(28(36)26(34)20-22(2)3)15-10-6-9-14-23-12-7-5-8-13-23/h4-5,7-8,12-13,22,24-26,28,30,34,36H,1,6,9-11,14-21H2,2-3H3,(H,31,35)(H,32,37)/t24-,25-,26-,28+/m0/s1
• InChIKey: VCMCZLRICONYCZ-KJNQLLBQSA-N
• XLogP: 1.27
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?

The IUPAC name of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide (CID 10393741) is (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide.

What is the SMILES notation for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?

The canonical SMILES for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide is C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C.

What is the InChIKey of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?

The InChIKey is VCMCZLRICONYCZ-KJNQLLBQSA-N. The full InChI is InChI=1S/C29H48N4O7S/c1-4-11-25(31-27(35)21-30-41(38,39)33-16-18-40-19-17-33)29(37)32-24(28(36)26(34)20-22(2)3)15-10-6-9-14-23-12-7-5-8-13-23/h4-5,7-8,12-13,22,24-26,28,30,34,36H,1,6,9-11,14-21H2,2-3H3,(H,31,35)(H,32,37)/t24-,25-,26-,28+/m0/s1.

What are the key properties of (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide?

(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide has a molecular weight of 596.79 g/mol, XLogP of 1.27, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide is sourced from PubChem (CID 10393741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).