methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

C27H30F3N3O6S — CID 10438232

IUPACmethyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1CCC(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H30F3N3O6S/c1-39-26(36)31-20-10-11-23(18(15-20)16-40(37,38)21-8-3-2-4-9-21)33-13-12-22(25(33)35)32-24(34)17-6-5-7-19(14-17)27(28,29)30/h2-9,14,18,20,22-23H,10-13,15-16H2,1H3,(H,31,36)(H,32,34)/t18-,20+,22-,23?/m0/s1
InChIKeyBXXPHUQPPDTYBP-LEDOCMNTSA-N
MW581.61 g/mol
LogP3.40
Rot. Bonds7

About methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (PubChem CID 10438232) has the molecular formula C27H30F3N3O6S and a molecular weight of 581.61 g/mol. Its IUPAC name is methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
PubChem CID10438232
Molecular FormulaC27H30F3N3O6S
Molecular Weight581.61 g/mol
Exact Mass581.18
IUPAC Namemethyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1CCC(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H30F3N3O6S/c1-39-26(36)31-20-10-11-23(18(15-20)16-40(37,38)21-8-3-2-4-9-21)33-13-12-22(25(33)35)32-24(34)17-6-5-7-19(14-17)27(28,29)30/h2-9,14,18,20,22-23H,10-13,15-16H2,1H3,(H,31,36)(H,32,34)/t18-,20+,22-,23?/m0/s1
InChIKeyBXXPHUQPPDTYBP-LEDOCMNTSA-N
XLogP3.40
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (CID 10438232) is methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is COC(=O)N[C@@H]1CCC(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The InChIKey is BXXPHUQPPDTYBP-LEDOCMNTSA-N. The full InChI is InChI=1S/C27H30F3N3O6S/c1-39-26(36)31-20-10-11-23(18(15-20)16-40(37,38)21-8-3-2-4-9-21)33-13-12-22(25(33)35)32-24(34)17-6-5-7-19(14-17)27(28,29)30/h2-9,14,18,20,22-23H,10-13,15-16H2,1H3,(H,31,36)(H,32,34)/t18-,20+,22-,23?/m0/s1.
What are the key properties of methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate has a molecular weight of 581.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 10438232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).