(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C70H92F4N10O12S2 — CID 160834884

IUPAC(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H45F2N5O7S.C35H47F2N5O5S/c1-23(2)21-41(50(48,49)28-14-12-27(13-15-28)42(46)47)22-31(43)30(17-24-9-7-6-8-10-24)39-34(45)33(35(3,4)5)40-32(44)20-38-19-25-18-26(36)11-16-29(25)37;1-23(2)21-42(48(46,47)28-14-12-27(38)13-15-28)22-31(43)30(17-24-9-7-6-8-10-24)40-34(45)33(35(3,4)5)41-32(44)20-39-19-25-18-26(36)11-16-29(25)37/h6-16,18,23,30-31,33,38,43H,17,19-22H2,1-5H3,(H,39,45)(H,40,44);6-16,18,23,30-31,33,39,43H,17,19-22,38H2,1-5H3,(H,40,45)(H,41,44)/t2*30?,31?,33-/m11/s1
InChIKeySHGYFSHOBAFWPE-IDUZXYMTSA-N
MW1405.69 g/mol
LogP7.53
Rot. Bonds33

About (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 160834884) has the molecular formula C70H92F4N10O12S2 and a molecular weight of 1405.69 g/mol. Its IUPAC name is (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
PubChem CID160834884
Molecular FormulaC70H92F4N10O12S2
Molecular Weight1405.69 g/mol
Exact Mass1404.63
IUPAC Name(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H45F2N5O7S.C35H47F2N5O5S/c1-23(2)21-41(50(48,49)28-14-12-27(13-15-28)42(46)47)22-31(43)30(17-24-9-7-6-8-10-24)39-34(45)33(35(3,4)5)40-32(44)20-38-19-25-18-26(36)11-16-29(25)37;1-23(2)21-42(48(46,47)28-14-12-27(38)13-15-28)22-31(43)30(17-24-9-7-6-8-10-24)40-34(45)33(35(3,4)5)41-32(44)20-39-19-25-18-26(36)11-16-29(25)37/h6-16,18,23,30-31,33,38,43H,17,19-22H2,1-5H3,(H,39,45)(H,40,44);6-16,18,23,30-31,33,39,43H,17,19-22,38H2,1-5H3,(H,40,45)(H,41,44)/t2*30?,31?,33-/m11/s1
InChIKeySHGYFSHOBAFWPE-IDUZXYMTSA-N
XLogP7.53
TPSA324.84 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001405.69
LogP ≤ 57.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide
CID 59890945
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 59063000
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
CID 10349727
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 87193381
tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 20828455
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10122589
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 20828425
2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
CID 67566944
2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
CID 155537777

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 160834884) is (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc(N)cc1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cc(F)ccc1F)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is SHGYFSHOBAFWPE-IDUZXYMTSA-N. The full InChI is InChI=1S/C35H45F2N5O7S.C35H47F2N5O5S/c1-23(2)21-41(50(48,49)28-14-12-27(13-15-28)42(46)47)22-31(43)30(17-24-9-7-6-8-10-24)39-34(45)33(35(3,4)5)40-32(44)20-38-19-25-18-26(36)11-16-29(25)37;1-23(2)21-42(48(46,47)28-14-12-27(38)13-15-28)22-31(43)30(17-24-9-7-6-8-10-24)40-34(45)33(35(3,4)5)41-32(44)20-39-19-25-18-26(36)11-16-29(25)37/h6-16,18,23,30-31,33,38,43H,17,19-22H2,1-5H3,(H,39,45)(H,40,44);6-16,18,23,30-31,33,39,43H,17,19-22,38H2,1-5H3,(H,40,45)(H,41,44)/t2*30?,31?,33-/m11/s1.
What are the key properties of (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 1405.69 g/mol, XLogP of 7.53, 33 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 160834884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).