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-fluoro-2-methylbenzamide

C29H32FN3O4S — CID 71212076

IUPACN-[(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-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(C)[C@H]1C(=O)N2[C@@H]1C=CCCC1
InChIInChI=1S/C29H32FN3O4S/c1-18-21(14-9-15-22(18)30)26(35)31-23(16-19-10-5-3-6-11-19)24(34)27(36)32-17-38-29(2)25(32)28(37)33(29)20-12-7-4-8-13-20/h3,5-7,9-12,14-15,20,23-25,34H,4,8,13,16-17H2,1-2H3,(H,31,35)/t20-,23+,24+,25-,29?/m1/s1
InChIKeyQYRPEAGWKBCTSC-FJKXDPCASA-N
MW537.66 g/mol
LogP3.40
Rot. Bonds7

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-fluoro-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-fluoro-2-methylbenzamide (PubChem CID 71212076) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 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-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(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-fluoro-2-methylbenzamide
PubChem CID71212076
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC NameN-[(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-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC2(C)[C@H]1C(=O)N2[C@@H]1C=CCCC1
InChIInChI=1S/C29H32FN3O4S/c1-18-21(14-9-15-22(18)30)26(35)31-23(16-19-10-5-3-6-11-19)24(34)27(36)32-17-38-29(2)25(32)28(37)33(29)20-12-7-4-8-13-20/h3,5-7,9-12,14-15,20,23-25,34H,4,8,13,16-17H2,1-2H3,(H,31,35)/t20-,23+,24+,25-,29?/m1/s1
InChIKeyQYRPEAGWKBCTSC-FJKXDPCASA-N
XLogP3.40
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-fluoro-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-fluoro-2-methylbenzamide (CID 71212076) 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-fluoro-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-fluoro-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-fluoro-2-methylbenzamide is Cc1c(F)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-fluoro-2-methylbenzamide?
The InChIKey is QYRPEAGWKBCTSC-FJKXDPCASA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-18-21(14-9-15-22(18)30)26(35)31-23(16-19-10-5-3-6-11-19)24(34)27(36)32-17-38-29(2)25(32)28(37)33(29)20-12-7-4-8-13-20/h3,5-7,9-12,14-15,20,23-25,34H,4,8,13,16-17H2,1-2H3,(H,31,35)/t20-,23+,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-fluoro-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-fluoro-2-methylbenzamide has a molecular weight of 537.66 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-fluoro-2-methylbenzamide is sourced from PubChem (CID 71212076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).