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

C27H39N3O5S — CID 147983629

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CCNC2)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-11-9-23(35-3)10-12-24)19-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-22-13-14-28-17-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1
InChIKeyITRYHWFFZPEDMA-ZSQFBXSQSA-N
MW517.69 g/mol
LogP2.43
Rot. Bonds13

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

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide (PubChem CID 147983629) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide
PubChem CID147983629
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CCNC2)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-11-9-23(35-3)10-12-24)19-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-22-13-14-28-17-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1
InChIKeyITRYHWFFZPEDMA-ZSQFBXSQSA-N
XLogP2.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 52.43
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
Methyl-2-pyrrolidinone, 19a
CID 10240089
N-(Cyclopentylmethyl)-N-{(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl}-4-methoxybenzenesulfonamide
CID 23644806
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]propyl]carbamate
CID 9895011

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide (CID 147983629) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CCNC2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide?
The InChIKey is ITRYHWFFZPEDMA-ZSQFBXSQSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-11-9-23(35-3)10-12-24)19-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-22-13-14-28-17-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide has a molecular weight of 517.69 g/mol, XLogP of 2.43, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 147983629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).