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

C38H45N3O5S2 — CID 125098545

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C38H45N3O5S2/c1-6-29(4)39-38(43)36(25-30-11-9-8-10-12-30)40(26-31-15-13-28(3)14-16-31)37(42)27-41(32-17-19-33(20-18-32)46-7-2)48(44,45)35-23-21-34(47-5)22-24-35/h8-24,29,36H,6-7,25-27H2,1-5H3,(H,39,43)/t29-,36+/m0/s1
InChIKeyFVEWGDWQWHCRRO-RHBXAEEVSA-N
MW687.93 g/mol
LogP6.87
Rot. Bonds16

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125098545) has the molecular formula C38H45N3O5S2 and a molecular weight of 687.93 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125098545
Molecular FormulaC38H45N3O5S2
Molecular Weight687.93 g/mol
Exact Mass687.28
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C38H45N3O5S2/c1-6-29(4)39-38(43)36(25-30-11-9-8-10-12-30)40(26-31-15-13-28(3)14-16-31)37(42)27-41(32-17-19-33(20-18-32)46-7-2)48(44,45)35-23-21-34(47-5)22-24-35/h8-24,29,36H,6-7,25-27H2,1-5H3,(H,39,43)/t29-,36+/m0/s1
InChIKeyFVEWGDWQWHCRRO-RHBXAEEVSA-N
XLogP6.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108479
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227947
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107460
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072984
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097222
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132745470
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646106
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110139
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110138
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112797
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125111541
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259115

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125098545) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is FVEWGDWQWHCRRO-RHBXAEEVSA-N. The full InChI is InChI=1S/C38H45N3O5S2/c1-6-29(4)39-38(43)36(25-30-11-9-8-10-12-30)40(26-31-15-13-28(3)14-16-31)37(42)27-41(32-17-19-33(20-18-32)46-7-2)48(44,45)35-23-21-34(47-5)22-24-35/h8-24,29,36H,6-7,25-27H2,1-5H3,(H,39,43)/t29-,36+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 687.93 g/mol, XLogP of 6.87, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).