[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate

C31H39N3O5S2 — CID 58805312

IUPAC[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS[C@@H]3C(C)C)CSC21C
InChIInChI=1S/C31H39N3O5S2/c1-19(2)26-24(14-15-40-26)39-30(38)32-23(16-21-11-6-5-7-12-21)25(35)28(36)33-18-41-31(4)27(33)29(37)34(31)17-22-13-9-8-10-20(22)3/h5-13,19,23-27,35H,14-18H2,1-4H3,(H,32,38)/t23-,24+,25-,26+,27+,31?/m0/s1
InChIKeyRBIJVMKOHCTSLS-RQERMICCSA-N
MW597.80 g/mol
LogP4.18
Rot. Bonds9

About [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate

[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 58805312) has the molecular formula C31H39N3O5S2 and a molecular weight of 597.80 g/mol. Its IUPAC name is [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID58805312
Molecular FormulaC31H39N3O5S2
Molecular Weight597.80 g/mol
Exact Mass597.23
IUPAC Name[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS[C@@H]3C(C)C)CSC21C
InChIInChI=1S/C31H39N3O5S2/c1-19(2)26-24(14-15-40-26)39-30(38)32-23(16-21-11-6-5-7-12-21)25(35)28(36)33-18-41-31(4)27(33)29(37)34(31)17-22-13-9-8-10-20(22)3/h5-13,19,23-27,35H,14-18H2,1-4H3,(H,32,38)/t23-,24+,25-,26+,27+,31?/m0/s1
InChIKeyRBIJVMKOHCTSLS-RQERMICCSA-N
XLogP4.18
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.80
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,3-dimethylbenzamide
CID 58788534
(2S)-N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]oxolane-2-carboxamide
CID 71219370
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-5-oxo-1,2-oxazole-3-carboxamide
CID 58788563
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788545
3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 148898330
3-hydroxy-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-hydroxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788596
(4-methoxycyclohexyl) N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682251
3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
CID 142194632
[(5R)-1,3-dioxepan-5-yl] N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 46230662
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514783
[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 70075957
3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682315

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 58805312) is [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate is Cc1ccccc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS[C@@H]3C(C)C)CSC21C.
What is the InChIKey of [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is RBIJVMKOHCTSLS-RQERMICCSA-N. The full InChI is InChI=1S/C31H39N3O5S2/c1-19(2)26-24(14-15-40-26)39-30(38)32-23(16-21-11-6-5-7-12-21)25(35)28(36)33-18-41-31(4)27(33)29(37)34(31)17-22-13-9-8-10-20(22)3/h5-13,19,23-27,35H,14-18H2,1-4H3,(H,32,38)/t23-,24+,25-,26+,27+,31?/m0/s1.
What are the key properties of [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate?
[(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 597.80 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58805312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).