N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H34ClN3O4S — CID 133148183

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34ClN3O4S/c1-29(2,3)31-28(35)26(19-22-12-7-5-8-13-22)32(20-23-14-11-15-24(30)18-23)27(34)21-33(38(4,36)37)25-16-9-6-10-17-25/h5-18,26H,19-21H2,1-4H3,(H,31,35)
InChIKeyRKCBSJDGCDNIAA-UHFFFAOYSA-N
MW556.13 g/mol
LogP4.66
Rot. Bonds10

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148183) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133148183
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34ClN3O4S/c1-29(2,3)31-28(35)26(19-22-12-7-5-8-13-22)32(20-23-14-11-15-24(30)18-23)27(34)21-33(38(4,36)37)25-16-9-6-10-17-25/h5-18,26H,19-21H2,1-4H3,(H,31,35)
InChIKeyRKCBSJDGCDNIAA-UHFFFAOYSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148198
N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147196
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133148345
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090918
(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092910
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703177
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219573
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125090641
(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111560
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262739
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148110
2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192983

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133148183) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is RKCBSJDGCDNIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-29(2,3)31-28(35)26(19-22-12-7-5-8-13-22)32(20-23-14-11-15-24(30)18-23)27(34)21-33(38(4,36)37)25-16-9-6-10-17-25/h5-18,26H,19-21H2,1-4H3,(H,31,35).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).