(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C33H41N3O5S2 — CID 125055838

IUPAC(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H41N3O5S2/c1-5-41-31-17-11-10-16-30(31)36(43(39,40)29-20-18-28(42-4)19-21-29)23-32(37)35(22-26-13-7-6-12-24(26)2)25(3)33(38)34-27-14-8-9-15-27/h6-7,10-13,16-21,25,27H,5,8-9,14-15,22-23H2,1-4H3,(H,34,38)/t25-/m1/s1
InChIKeyKGFOHLOIXRXAOI-RUZDIDTESA-N
MW623.84 g/mol
LogP5.79
Rot. Bonds13

About (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 125055838) has the molecular formula C33H41N3O5S2 and a molecular weight of 623.84 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID125055838
Molecular FormulaC33H41N3O5S2
Molecular Weight623.84 g/mol
Exact Mass623.25
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H41N3O5S2/c1-5-41-31-17-11-10-16-30(31)36(43(39,40)29-20-18-28(42-4)19-21-29)23-32(37)35(22-26-13-7-6-12-24(26)2)25(3)33(38)34-27-14-8-9-15-27/h6-7,10-13,16-21,25,27H,5,8-9,14-15,22-23H2,1-4H3,(H,34,38)/t25-/m1/s1
InChIKeyKGFOHLOIXRXAOI-RUZDIDTESA-N
XLogP5.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043592
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125101012
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132639771
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100504571
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132623615
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059064
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100546490
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 125053292
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683480
(2S)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744337
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062022

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 125055838) is (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is KGFOHLOIXRXAOI-RUZDIDTESA-N. The full InChI is InChI=1S/C33H41N3O5S2/c1-5-41-31-17-11-10-16-30(31)36(43(39,40)29-20-18-28(42-4)19-21-29)23-32(37)35(22-26-13-7-6-12-24(26)2)25(3)33(38)34-27-14-8-9-15-27/h6-7,10-13,16-21,25,27H,5,8-9,14-15,22-23H2,1-4H3,(H,34,38)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 623.84 g/mol, XLogP of 5.79, 13 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-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125055838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).