N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C38H45N3O5S — CID 133227161

IUPACN-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-6-30(5)39-38(43)35(25-31-16-9-8-10-17-31)40(26-32-18-12-11-15-29(32)4)37(42)27-41(34-19-13-14-20-36(34)46-7-2)47(44,45)33-23-21-28(3)22-24-33/h8-24,30,35H,6-7,25-27H2,1-5H3,(H,39,43)
InChIKeyPHTQISHQOCHFBE-UHFFFAOYSA-N
MW655.86 g/mol
LogP6.45
Rot. Bonds15

About N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227161) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227161
Molecular FormulaC38H45N3O5S
Molecular Weight655.86 g/mol
Exact Mass655.31
IUPAC NameN-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H45N3O5S/c1-6-30(5)39-38(43)35(25-31-16-9-8-10-17-31)40(26-32-18-12-11-15-29(32)4)37(42)27-41(34-19-13-14-20-36(34)46-7-2)47(44,45)33-23-21-28(3)22-24-33/h8-24,30,35H,6-7,25-27H2,1-5H3,(H,39,43)
InChIKeyPHTQISHQOCHFBE-UHFFFAOYSA-N
XLogP6.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108544
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097208
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637969
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125079989
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099745
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133233877
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125093160
(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111580
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111427
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125106402
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098816

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227161) is N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PHTQISHQOCHFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-6-30(5)39-38(43)35(25-31-16-9-8-10-17-31)40(26-32-18-12-11-15-29(32)4)37(42)27-41(34-19-13-14-20-36(34)46-7-2)47(44,45)33-23-21-28(3)22-24-33/h8-24,30,35H,6-7,25-27H2,1-5H3,(H,39,43).
What are the key properties of N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.86 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).