N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

C37H42ClN3O5S — CID 133148237

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H42ClN3O5S/c1-6-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-27(2)16-18-31)26-35(42)40(25-29-13-10-14-30(38)23-29)34(36(43)39-37(3,4)5)24-28-11-8-7-9-12-28/h7-23,34H,6,24-26H2,1-5H3,(H,39,43)
InChIKeyXHVJZMZZZRYIFQ-UHFFFAOYSA-N
MW676.28 g/mol
LogP6.80
Rot. Bonds13

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148237) has the molecular formula C37H42ClN3O5S and a molecular weight of 676.28 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133148237
Molecular FormulaC37H42ClN3O5S
Molecular Weight676.28 g/mol
Exact Mass675.25
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H42ClN3O5S/c1-6-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-27(2)16-18-31)26-35(42)40(25-29-13-10-14-30(38)23-29)34(36(43)39-37(3,4)5)24-28-11-8-7-9-12-28/h7-23,34H,6,24-26H2,1-5H3,(H,39,43)
InChIKeyXHVJZMZZZRYIFQ-UHFFFAOYSA-N
XLogP6.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.28
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125081785
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097254
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192917
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197973
2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256316
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133153832
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125092935
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084582
(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092910
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148171
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133148180
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111563

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (CID 133148237) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XHVJZMZZZRYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O5S/c1-6-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-27(2)16-18-31)26-35(42)40(25-29-13-10-14-30(38)23-29)34(36(43)39-37(3,4)5)24-28-11-8-7-9-12-28/h7-23,34H,6,24-26H2,1-5H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 676.28 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).