[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid

C33H33N3O6S — CID 68914664

IUPAC[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)c2ccc(C(=O)NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C33H33N3O6S/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)36(33(39)40)20-27-19-35(21-30(27)24-9-4-3-5-10-24)32(38)26-17-15-25(16-18-26)31(37)34-43(2,41)42/h3-18,22,27,30H,19-21H2,1-2H3,(H,34,37)(H,39,40)/t22-,27-,30-/m1/s1
InChIKeyNAKPDUIGFDFGBE-UWBJMHDUSA-N
MW599.71 g/mol
LogP5.13
Rot. Bonds8

About [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid

[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid (PubChem CID 68914664) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid
PubChem CID68914664
Molecular FormulaC33H33N3O6S
Molecular Weight599.71 g/mol
Exact Mass599.21
IUPAC Name[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)c2ccc(C(=O)NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C33H33N3O6S/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)36(33(39)40)20-27-19-35(21-30(27)24-9-4-3-5-10-24)32(38)26-17-15-25(16-18-26)31(37)34-43(2,41)42/h3-18,22,27,30H,19-21H2,1-2H3,(H,34,37)(H,39,40)/t22-,27-,30-/m1/s1
InChIKeyNAKPDUIGFDFGBE-UWBJMHDUSA-N
XLogP5.13
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
CID 68910452
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 86628546
[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 92991633
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562
ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
CID 68914381
methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
CID 66905894
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 68915998

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid?
The IUPAC name of [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid (CID 68914664) is [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid is C[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)c2ccc(C(=O)NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1)C(=O)O.
What is the InChIKey of [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid?
The InChIKey is NAKPDUIGFDFGBE-UWBJMHDUSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)36(33(39)40)20-27-19-35(21-30(27)24-9-4-3-5-10-24)32(38)26-17-15-25(16-18-26)31(37)34-43(2,41)42/h3-18,22,27,30H,19-21H2,1-2H3,(H,34,37)(H,39,40)/t22-,27-,30-/m1/s1.
What are the key properties of [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid?
[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid has a molecular weight of 599.71 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid is sourced from PubChem (CID 68914664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).