N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C29H33N3O5S — CID 163941789

About N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 163941789) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 163941789
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(C)[C@H]1C(=O)N2[C@@H]1C=CCCC1
• InChI: InChI=1S/C29H33N3O5S/c1-18-21(14-9-15-23(18)33)26(35)30-22(16-19-10-5-3-6-11-19)24(34)27(36)31-17-38-29(2)25(31)28(37)32(29)20-12-7-4-8-13-20/h3,5-7,9-12,14-15,20,22,24-25,33-34H,4,8,13,16-17H2,1-2H3,(H,30,35)/t20-,22+,24+,25-,29?/m1/s1
• InChIKey: RRPUMHSDBSWCMQ-BRPIZXNISA-N
• XLogP: 2.97
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 163941789) is N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(C)[C@H]1C(=O)N2[C@@H]1C=CCCC1.

What is the InChIKey of N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is RRPUMHSDBSWCMQ-BRPIZXNISA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-18-21(14-9-15-23(18)33)26(35)30-22(16-19-10-5-3-6-11-19)24(34)27(36)31-17-38-29(2)25(31)28(37)32(29)20-12-7-4-8-13-20/h3,5-7,9-12,14-15,20,22,24-25,33-34H,4,8,13,16-17H2,1-2H3,(H,30,35)/t20-,22+,24+,25-,29?/m1/s1.

What are the key properties of N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 535.67 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 163941789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).