(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C35H36Cl3N3O5S — CID 125102757

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C35H36Cl3N3O5S/c1-4-24(2)39-35(43)33(21-25-8-6-5-7-9-25)40(22-26-10-19-31(37)32(38)20-26)34(42)23-41(28-13-11-27(36)12-14-28)47(44,45)30-17-15-29(46-3)16-18-30/h5-20,24,33H,4,21-23H2,1-3H3,(H,39,43)/t24-,33-/m0/s1
InChIKeyIUJQUGAYCZHGBR-RBBQXQBVSA-N
MW717.12 g/mol
LogP7.41
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125102757) has the molecular formula C35H36Cl3N3O5S and a molecular weight of 717.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125102757
Molecular FormulaC35H36Cl3N3O5S
Molecular Weight717.12 g/mol
Exact Mass715.14
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C35H36Cl3N3O5S/c1-4-24(2)39-35(43)33(21-25-8-6-5-7-9-25)40(22-26-10-19-31(37)32(38)20-26)34(42)23-41(28-13-11-27(36)12-14-28)47(44,45)30-17-15-29(46-3)16-18-30/h5-20,24,33H,4,21-23H2,1-3H3,(H,39,43)/t24-,33-/m0/s1
InChIKeyIUJQUGAYCZHGBR-RBBQXQBVSA-N
XLogP7.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259791
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125106913
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259836
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125111783
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100446
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125110704
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103718
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112698
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150888
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536937
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108726
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125102757) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is IUJQUGAYCZHGBR-RBBQXQBVSA-N. The full InChI is InChI=1S/C35H36Cl3N3O5S/c1-4-24(2)39-35(43)33(21-25-8-6-5-7-9-25)40(22-26-10-19-31(37)32(38)20-26)34(42)23-41(28-13-11-27(36)12-14-28)47(44,45)30-17-15-29(46-3)16-18-30/h5-20,24,33H,4,21-23H2,1-3H3,(H,39,43)/t24-,33-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 717.12 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125102757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).