(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C38H43N3O4S — CID 125086688

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H43N3O4S/c1-3-31-19-12-15-25-35(31)41(46(44,45)34-23-8-5-9-24-34)28-37(42)40(27-32-20-11-10-16-29(32)2)36(26-30-17-6-4-7-18-30)38(43)39-33-21-13-14-22-33/h4-12,15-20,23-25,33,36H,3,13-14,21-22,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1
InChIKeyDZPKDPAPZIZSNI-PSXMRANNSA-N
MW637.85 g/mol
LogP6.45
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125086688) has the molecular formula C38H43N3O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125086688
Molecular FormulaC38H43N3O4S
Molecular Weight637.85 g/mol
Exact Mass637.30
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H43N3O4S/c1-3-31-19-12-15-25-35(31)41(46(44,45)34-23-8-5-9-24-34)28-37(42)40(27-32-20-11-10-16-29(32)2)36(26-30-17-6-4-7-18-30)38(43)39-33-21-13-14-22-33/h4-12,15-20,23-25,33,36H,3,13-14,21-22,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1
InChIKeyDZPKDPAPZIZSNI-PSXMRANNSA-N
XLogP6.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101377
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176604
(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125072121
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125092479
N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247247
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100571956
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578833
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504718
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125084545
(2R)-N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125061815
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125100911
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125096729

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125086688) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is DZPKDPAPZIZSNI-PSXMRANNSA-N. The full InChI is InChI=1S/C38H43N3O4S/c1-3-31-19-12-15-25-35(31)41(46(44,45)34-23-8-5-9-24-34)28-37(42)40(27-32-20-11-10-16-29(32)2)36(26-30-17-6-4-7-18-30)38(43)39-33-21-13-14-22-33/h4-12,15-20,23-25,33,36H,3,13-14,21-22,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 637.85 g/mol, XLogP of 6.45, 13 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]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).