N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C37H40FN3O5S — CID 133261366

IUPACN-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C37H40FN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(34-18-9-8-17-33(34)38)26-36(42)40(25-29-13-10-16-31(23-29)46-2)35(24-28-11-4-3-5-12-28)37(43)39-30-14-6-7-15-30/h3-5,8-13,16-23,30,35H,6-7,14-15,24-26H2,1-2H3,(H,39,43)
InChIKeyCSHCTMPPIJWOEV-UHFFFAOYSA-N
MW657.81 g/mol
LogP6.04
Rot. Bonds13

About N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133261366) has the molecular formula C37H40FN3O5S and a molecular weight of 657.81 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133261366
Molecular FormulaC37H40FN3O5S
Molecular Weight657.81 g/mol
Exact Mass657.27
IUPAC NameN-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C37H40FN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(34-18-9-8-17-33(34)38)26-36(42)40(25-29-13-10-16-31(23-29)46-2)35(24-28-11-4-3-5-12-28)37(43)39-30-14-6-7-15-30/h3-5,8-13,16-23,30,35H,6-7,14-15,24-26H2,1-2H3,(H,39,43)
InChIKeyCSHCTMPPIJWOEV-UHFFFAOYSA-N
XLogP6.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637224
(2S)-N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589923
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125056204
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085583
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544771
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212703
(2S)-N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544889
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520006
N-ethyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132638744
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100589277
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634628
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133261366) is N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is CSHCTMPPIJWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(34-18-9-8-17-33(34)38)26-36(42)40(25-29-13-10-16-31(23-29)46-2)35(24-28-11-4-3-5-12-28)37(43)39-30-14-6-7-15-30/h3-5,8-13,16-23,30,35H,6-7,14-15,24-26H2,1-2H3,(H,39,43).
What are the key properties of N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 657.81 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).