N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide

C30H41N3O4S — CID 68867935

IUPACN-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O4S/c1-5-38(36,37)20-25-19-26(32(4)21(2)3)14-15-28(25)33-17-16-27(30(33)35)31-29(34)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-13,18,21,25-28H,5,14-17,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-,28-/m0/s1
InChIKeyAVXGBMXCKBNWOV-PUHABZHSSA-N
MW539.74 g/mol
LogP4.00
Rot. Bonds9

About N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide

N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide (PubChem CID 68867935) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
PubChem CID68867935
Molecular FormulaC30H41N3O4S
Molecular Weight539.74 g/mol
Exact Mass539.28
IUPAC NameN-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O4S/c1-5-38(36,37)20-25-19-26(32(4)21(2)3)14-15-28(25)33-17-16-27(30(33)35)31-29(34)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-13,18,21,25-28H,5,14-17,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-,28-/m0/s1
InChIKeyAVXGBMXCKBNWOV-PUHABZHSSA-N
XLogP4.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide (CID 68867935) is N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide is CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide?
The InChIKey is AVXGBMXCKBNWOV-PUHABZHSSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-5-38(36,37)20-25-19-26(32(4)21(2)3)14-15-28(25)33-17-16-27(30(33)35)31-29(34)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-13,18,21,25-28H,5,14-17,19-20H2,1-4H3,(H,31,34)/t25-,26+,27-,28-/m0/s1.
What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide?
N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide has a molecular weight of 539.74 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 68867935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).