N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide

C34H42N2O5S — CID 23644806

IUPACN-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1
InChIKeyYTGKHEDTLHRZGX-RWSKJCERSA-N
MW590.79 g/mol
LogP4.94
Rot. Bonds13

About N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide

N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide (PubChem CID 23644806) has the molecular formula C34H42N2O5S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
PubChem CID23644806
Molecular FormulaC34H42N2O5S
Molecular Weight590.79 g/mol
Exact Mass590.28
IUPAC NameN-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1
InChIKeyYTGKHEDTLHRZGX-RWSKJCERSA-N
XLogP4.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-[(3S)-3-benzyl-5-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 474323
N-[(2S)-3-[(9S)-9-benzyl-7-oxo-11-oxa-8-azaspiro[5.5]undecan-8-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 501449
N-[(2S)-3-[(2R,5S)-2-allyl-5-benzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 16046180
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-2-methyl-3-oxo-5-(phenylmethyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074379
Benzenesulfonamide, N-[(2S)-3-[(2S,5S)-2-[(3-cyanophenyl)methyl]-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074380
Benzenesulfonamide, N-[(2S)-3-[(2R,5S)-2-[(3-cyanophenyl)methyl]-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074381
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-3-oxo-5-(phenylmethyl)-2-(2-propenyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074382
N-(cyclopentylmethyl)-N-[(2S)-3-[(2R,5S)-2,5-dibenzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-4-methoxy-benzenesulfonamide
CID 16074383
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2R,5S)-2-(2-hydroxyethyl)-3-oxo-5-(phenylmethyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074384
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(6S)-8-oxo-6-(phenylmethyl)-4-oxa-7-azaspiro[2.5]oct-7-yl]propyl]-4-methoxy-
CID 16074385
Benzenesulfonamide, N-[(2S)-3-[(2R,5S)-2-(2-azidoethyl)-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074386
Benzenesulfonamide, N-[(2S)-3-[(2R,5S)-2-(2-aminoethyl)-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074387

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide (CID 23644806) is N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The InChIKey is YTGKHEDTLHRZGX-RWSKJCERSA-N. The full InChI is InChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1.
What are the key properties of N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide has a molecular weight of 590.79 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).