(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C37H43N3O4S — CID 125108647

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H43N3O4S/c1-5-29(4)38-37(42)35(25-30-15-9-7-10-16-30)39(26-31-23-21-28(3)22-24-31)36(41)27-40(34-20-14-13-17-32(34)6-2)45(43,44)33-18-11-8-12-19-33/h7-24,29,35H,5-6,25-27H2,1-4H3,(H,38,42)/t29-,35+/m0/s1
InChIKeyPOKKSZXDZQPUIR-WHMAPKLYSA-N
MW625.84 g/mol
LogP6.31
Rot. Bonds14

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125108647) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
PubChem CID125108647
Molecular FormulaC37H43N3O4S
Molecular Weight625.84 g/mol
Exact Mass625.30
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H43N3O4S/c1-5-29(4)38-37(42)35(25-30-15-9-7-10-16-30)39(26-31-23-21-28(3)22-24-31)36(41)27-40(34-20-14-13-17-32(34)6-2)45(43,44)33-18-11-8-12-19-33/h7-24,29,35H,5-6,25-27H2,1-4H3,(H,38,42)/t29-,35+/m0/s1
InChIKeyPOKKSZXDZQPUIR-WHMAPKLYSA-N
XLogP6.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227819
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259030
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234203
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125103051
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599302
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078161
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112797
2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256635
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125108647) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is POKKSZXDZQPUIR-WHMAPKLYSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-5-29(4)38-37(42)35(25-30-15-9-7-10-16-30)39(26-31-23-21-28(3)22-24-31)36(41)27-40(34-20-14-13-17-32(34)6-2)45(43,44)33-18-11-8-12-19-33/h7-24,29,35H,5-6,25-27H2,1-4H3,(H,38,42)/t29-,35+/m0/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125108647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).