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

C31H46N4O7S — CID 134814850

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)[C@H]2CCOC2)cc1
InChIInChI=1S/C31H46N4O7S/c1-23(2)18-35(43(39,40)27-13-11-26(41-5)12-14-27)19-29(36)28(17-24-9-7-6-8-10-24)32-30(37)20-34(21-31(38)33(3)4)25-15-16-42-22-25/h6-14,23,25,28-29,36H,15-22H2,1-5H3,(H,32,37)/t25-,28-,29+/m0/s1
InChIKeyDPQZLYBYXDHARU-OWPQXHQJSA-N
MW618.80 g/mol
LogP1.61
Rot. Bonds16

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

2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 134814850) has the molecular formula C31H46N4O7S and a molecular weight of 618.80 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
PubChem CID134814850
Molecular FormulaC31H46N4O7S
Molecular Weight618.80 g/mol
Exact Mass618.31
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)[C@H]2CCOC2)cc1
InChIInChI=1S/C31H46N4O7S/c1-23(2)18-35(43(39,40)27-13-11-26(41-5)12-14-27)19-29(36)28(17-24-9-7-6-8-10-24)32-30(37)20-34(21-31(38)33(3)4)25-15-16-42-22-25/h6-14,23,25,28-29,36H,15-22H2,1-5H3,(H,32,37)/t25-,28-,29+/m0/s1
InChIKeyDPQZLYBYXDHARU-OWPQXHQJSA-N
XLogP1.61
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide with MolForge

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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
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-3-[cyclopentoxy-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate
CID 5279200
[(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
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
2-[(Dichloroacetyl)amino]ethyl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}-1-Phenylbutan-2-Yl]carbamate
CID 25098467
2-(2-Oxoimidazolidin-1-Yl)ethyl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}-1-Phenylbutan-2-Yl]carbamate
CID 57411977
[(3S)-tetrahydrothiophen-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472696
Carbamic acid, [(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-1,1-dioxido-3-thienyl ester
CID 472697
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472700
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopropoxy-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 5279193

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 134814850) is 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)[C@H]2CCOC2)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?
The InChIKey is DPQZLYBYXDHARU-OWPQXHQJSA-N. The full InChI is InChI=1S/C31H46N4O7S/c1-23(2)18-35(43(39,40)27-13-11-26(41-5)12-14-27)19-29(36)28(17-24-9-7-6-8-10-24)32-30(37)20-34(21-31(38)33(3)4)25-15-16-42-22-25/h6-14,23,25,28-29,36H,15-22H2,1-5H3,(H,32,37)/t25-,28-,29+/m0/s1.
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?
2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 618.80 g/mol, XLogP of 1.61, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 134814850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).