1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C35H46FN5O6S — CID 11342913

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/m1/s1
InChIKeyDGZGORIQGMCMGV-BECIOFCFSA-N
MW683.85 g/mol
LogP3.17
Rot. Bonds17

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 11342913) has the molecular formula C35H46FN5O6S and a molecular weight of 683.85 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID11342913
Molecular FormulaC35H46FN5O6S
Molecular Weight683.85 g/mol
Exact Mass683.32
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/m1/s1
InChIKeyDGZGORIQGMCMGV-BECIOFCFSA-N
XLogP3.17
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.85
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide 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

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 142987177
3-N-[(2S)-1-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46218713
(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 59361290
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23644702
3-N-[(2S)-1-[[(2S,3R)-1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71495072
5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11319913
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 169427359
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361194
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 58699979

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 11342913) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is DGZGORIQGMCMGV-BECIOFCFSA-N. The full InChI is InChI=1S/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 683.85 g/mol, XLogP of 3.17, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11342913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).