(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide

C26H37N3O5S — CID 168510586

IUPAC(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C26H37N3O5S/c1-19(2)17-29(35(32,33)23-11-9-22(34-3)10-12-23)18-25(30)24(15-20-7-5-4-6-8-20)28-26(31)21-13-14-27-16-21/h4-12,19,21,24-25,27,30H,13-18H2,1-3H3,(H,28,31)/t21-,24+,25-/m1/s1
InChIKeyANWSPADNYQYLRB-IEZKXTBUSA-N
MW503.67 g/mol
LogP2.04
Rot. Bonds12

About (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide

(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 168510586) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
PubChem CID168510586
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C26H37N3O5S/c1-19(2)17-29(35(32,33)23-11-9-22(34-3)10-12-23)18-25(30)24(15-20-7-5-4-6-8-20)28-26(31)21-13-14-27-16-21/h4-12,19,21,24-25,27,30H,13-18H2,1-3H3,(H,28,31)/t21-,24+,25-/m1/s1
InChIKeyANWSPADNYQYLRB-IEZKXTBUSA-N
XLogP2.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2
CID 466959
Grl-02031
CID 5275815
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-3-[cyclopentoxy-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate
CID 5279200
N-(Cyclopentylmethyl)-N-{(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl}-4-methoxybenzenesulfonamide
CID 23644806
(5r)-1,3-Dioxepan-5-Yl [(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}propyl]carbamate
CID 24916750
[(5S)-1,3-dioxepan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023934
[(3R)-oxepan-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023936
[(4S)-oxepan-4-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023937
1,3-dioxan-5-yl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023939
[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]propyl]carbamate
CID 44186307
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3
CID 466960
Carbamic acid, [(1S)-1-[[[(1S,2R)-3-[(cyclopentyloxy)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester
CID 5279201

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide (CID 168510586) is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCNC2)cc1.
What is the InChIKey of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is ANWSPADNYQYLRB-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-19(2)17-29(35(32,33)23-11-9-22(34-3)10-12-23)18-25(30)24(15-20-7-5-4-6-8-20)28-26(31)21-13-14-27-16-21/h4-12,19,21,24-25,27,30H,13-18H2,1-3H3,(H,28,31)/t21-,24+,25-/m1/s1.
What are the key properties of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide?
(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 2.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 168510586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).