N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C38H45N3O5S — CID 133197963

IUPACN-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-7-31-17-11-12-19-34(31)41(47(44,45)33-22-20-28(2)21-23-33)27-36(42)40(26-30-16-13-18-32(24-30)46-6)35(37(43)39-38(3,4)5)25-29-14-9-8-10-15-29/h8-24,35H,7,25-27H2,1-6H3,(H,39,43)
InChIKeyFKDWASAABONMGX-UHFFFAOYSA-N
MW655.86 g/mol
LogP6.32
Rot. Bonds13

About N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133197963) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133197963
Molecular FormulaC38H45N3O5S
Molecular Weight655.86 g/mol
Exact Mass655.31
IUPAC NameN-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-7-31-17-11-12-19-34(31)41(47(44,45)33-22-20-28(2)21-23-33)27-36(42)40(26-30-16-13-18-32(24-30)46-6)35(37(43)39-38(3,4)5)25-29-14-9-8-10-15-29/h8-24,35H,7,25-27H2,1-6H3,(H,39,43)
InChIKeyFKDWASAABONMGX-UHFFFAOYSA-N
XLogP6.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132640349
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197970
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094301
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125103508
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197973
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133198147
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125106050
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090576
(2R)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105555
2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146505
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148496
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133198040

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133197963) is N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FKDWASAABONMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-7-31-17-11-12-19-34(31)41(47(44,45)33-22-20-28(2)21-23-33)27-36(42)40(26-30-16-13-18-32(24-30)46-6)35(37(43)39-38(3,4)5)25-29-14-9-8-10-15-29/h8-24,35H,7,25-27H2,1-6H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.86 g/mol, XLogP of 6.32, 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-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133197963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).