N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H38ClN3O4S — CID 133147855

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C31H38ClN3O4S/c1-22-16-23(2)18-26(17-22)35(40(6,38)39)21-29(36)34(20-25-14-10-11-15-27(25)32)28(30(37)33-31(3,4)5)19-24-12-8-7-9-13-24/h7-18,28H,19-21H2,1-6H3,(H,33,37)
InChIKeyOSFXMEZLHDMRIP-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.28
Rot. Bonds10

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147855) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133147855
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C31H38ClN3O4S/c1-22-16-23(2)18-26(17-22)35(40(6,38)39)21-29(36)34(20-25-14-10-11-15-27(25)32)28(30(37)33-31(3,4)5)19-24-12-8-7-9-13-24/h7-18,28H,19-21H2,1-6H3,(H,33,37)
InChIKeyOSFXMEZLHDMRIP-UHFFFAOYSA-N
XLogP5.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125096962
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192443
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107306
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147918
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147941
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125091475
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133147888
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112026
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147866
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097938
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220918
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147879

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133147855) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OSFXMEZLHDMRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-22-16-23(2)18-26(17-22)35(40(6,38)39)21-29(36)34(20-25-14-10-11-15-27(25)32)28(30(37)33-31(3,4)5)19-24-12-8-7-9-13-24/h7-18,28H,19-21H2,1-6H3,(H,33,37).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 584.18 g/mol, XLogP of 5.28, 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-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).