(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37ClFN3O5S — CID 125076059

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O5S/c1-25(2)22-38-35(42)33(21-26-8-5-4-6-9-26)39(23-27-10-7-11-28(36)20-27)34(41)24-40(30-14-12-29(37)13-15-30)46(43,44)32-18-16-31(45-3)17-19-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)/t33-/m1/s1
InChIKeyCCTXAYIOUOKHNL-MGBGTMOVSA-N
MW666.22 g/mol
LogP6.10
Rot. Bonds14

About (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125076059) has the molecular formula C35H37ClFN3O5S and a molecular weight of 666.22 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125076059
Molecular FormulaC35H37ClFN3O5S
Molecular Weight666.22 g/mol
Exact Mass665.21
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O5S/c1-25(2)22-38-35(42)33(21-26-8-5-4-6-9-26)39(23-27-10-7-11-28(36)20-27)34(41)24-40(30-14-12-29(37)13-15-30)46(43,44)32-18-16-31(45-3)17-19-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)/t33-/m1/s1
InChIKeyCCTXAYIOUOKHNL-MGBGTMOVSA-N
XLogP6.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.22
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643691
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125103082
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624924
(2R)-2-[benzyl-[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125083601
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171713
(2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085937
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233028
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641394
2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643690
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087514
2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643194
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125103444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125076059) is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is CCTXAYIOUOKHNL-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37ClFN3O5S/c1-25(2)22-38-35(42)33(21-26-8-5-4-6-9-26)39(23-27-10-7-11-28(36)20-27)34(41)24-40(30-14-12-29(37)13-15-30)46(43,44)32-18-16-31(45-3)17-19-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 666.22 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125076059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).