(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H34Cl2FN3O4S — CID 125093631

IUPAC(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H34Cl2FN3O4S/c36-31-20-15-26(21-32(31)37)23-40(33(22-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-13-5-2-6-14-29)46(44,45)30-18-16-27(38)17-19-30/h1-6,9-10,13-21,28,33H,7-8,11-12,22-24H2,(H,39,43)/t33-/m1/s1
InChIKeyLNFIYWQTJGRGRN-MGBGTMOVSA-N
MW682.65 g/mol
LogP7.03
Rot. Bonds12

About (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125093631) has the molecular formula C35H34Cl2FN3O4S and a molecular weight of 682.65 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125093631
Molecular FormulaC35H34Cl2FN3O4S
Molecular Weight682.65 g/mol
Exact Mass681.16
IUPAC Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H34Cl2FN3O4S/c36-31-20-15-26(21-32(31)37)23-40(33(22-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-13-5-2-6-14-29)46(44,45)30-18-16-27(38)17-19-30/h1-6,9-10,13-21,28,33H,7-8,11-12,22-24H2,(H,39,43)/t33-/m1/s1
InChIKeyLNFIYWQTJGRGRN-MGBGTMOVSA-N
XLogP7.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100534350
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094326
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535731
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 100653487
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248865
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613985
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251291
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514491
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100534960
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628600
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177606
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085301

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125093631) is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LNFIYWQTJGRGRN-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O4S/c36-31-20-15-26(21-32(31)37)23-40(33(22-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-13-5-2-6-14-29)46(44,45)30-18-16-27(38)17-19-30/h1-6,9-10,13-21,28,33H,7-8,11-12,22-24H2,(H,39,43)/t33-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 682.65 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125093631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).