N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl3N3O4S — CID 133259920

IUPACN-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)35(18-22-10-15-25(31)26(32)16-22)28(36)19-34(3)40(38,39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)
InChIKeyJZKCLJUYIZUXSC-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.82
Rot. Bonds12

About N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133259920) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133259920
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)35(18-22-10-15-25(31)26(32)16-22)28(36)19-34(3)40(38,39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)
InChIKeyJZKCLJUYIZUXSC-UHFFFAOYSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125111783
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102740
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102757
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-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108726
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092412
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
N-butan-2-yl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259710
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101099
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125094839
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125106913
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 N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133259920) is N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JZKCLJUYIZUXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(17-21-8-6-5-7-9-21)35(18-22-10-15-25(31)26(32)16-22)28(36)19-34(3)40(38,39)24-13-11-23(30)12-14-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).