N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C30H39N3O5S — CID 142194769

About N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 142194769) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 142194769
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: C=C[C@H]1C(=O)N(C/C=C/CC)C(C)SCN1C(O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C30H39N3O5S/c1-5-7-11-17-32-21(4)39-19-33(25(6-2)29(32)37)30(38)27(35)24(18-22-13-9-8-10-14-22)31-28(36)23-15-12-16-26(34)20(23)3/h6-16,21,24-25,27,30,34-35,38H,2,5,17-19H2,1,3-4H3,(H,31,36)/b11-7+/t21?,24-,25-,27-,30?/m0/s1
• InChIKey: DEWOJBDQAVWNDE-GLIDXEEDSA-N
• XLogP: 3.42
• TPSA: 113.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 142194769) is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is C=C[C@H]1C(=O)N(C/C=C/CC)C(C)SCN1C(O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is DEWOJBDQAVWNDE-GLIDXEEDSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-5-7-11-17-32-21(4)39-19-33(25(6-2)29(32)37)30(38)27(35)24(18-22-13-9-8-10-14-22)31-28(36)23-15-12-16-26(34)20(23)3/h6-16,21,24-25,27,30,34-35,38H,2,5,17-19H2,1,3-4H3,(H,31,36)/b11-7+/t21?,24-,25-,27-,30?/m0/s1.

What are the key properties of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 553.73 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142194769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).