(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C33H41N3O6S — CID 125050564

IUPAC(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O6S/c1-4-31(33(38)34-26-11-9-10-12-26)35(23-25-15-17-28(41-3)18-16-25)32(37)24-36(27-13-7-6-8-14-27)43(39,40)30-21-19-29(20-22-30)42-5-2/h6-8,13-22,26,31H,4-5,9-12,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyBOPFFRVGWRRJIL-WJOKGBTCSA-N
MW607.77 g/mol
LogP5.16
Rot. Bonds14

About (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125050564) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID125050564
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O6S/c1-4-31(33(38)34-26-11-9-10-12-26)35(23-25-15-17-28(41-3)18-16-25)32(37)24-36(27-13-7-6-8-14-27)43(39,40)30-21-19-29(20-22-30)42-5-2/h6-8,13-22,26,31H,4-5,9-12,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyBOPFFRVGWRRJIL-WJOKGBTCSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100595567
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595074
(2S)-N-cyclohexyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598102
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637765
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637764
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639746
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132641901
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125051311
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100590828
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594973

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 125050564) is (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is BOPFFRVGWRRJIL-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-4-31(33(38)34-26-11-9-10-12-26)35(23-25-15-17-28(41-3)18-16-25)32(37)24-36(27-13-7-6-8-14-27)43(39,40)30-21-19-29(20-22-30)42-5-2/h6-8,13-22,26,31H,4-5,9-12,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 607.77 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125050564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).