(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33ClFN3O5S — CID 125065227

IUPAC(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33ClFN3O5S/c1-20(2)32-29(36)27(16-21-9-6-5-7-10-21)33(18-22-11-8-12-24(15-22)39-3)28(35)19-34(40(4,37)38)23-13-14-26(31)25(30)17-23/h5-15,17,20,27H,16,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1
InChIKeyCOPNQFOMQGLHAU-HHHXNRCGSA-N
MW590.12 g/mol
LogP4.42
Rot. Bonds12

About (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125065227) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125065227
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC Name(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H33ClFN3O5S/c1-20(2)32-29(36)27(16-21-9-6-5-7-10-21)33(18-22-11-8-12-24(15-22)39-3)28(35)19-34(40(4,37)38)23-13-14-26(31)25(30)17-23/h5-15,17,20,27H,16,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1
InChIKeyCOPNQFOMQGLHAU-HHHXNRCGSA-N
XLogP4.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.12
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100548803
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132732986
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256425
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520578
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256347
(2S)-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100547538
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543106
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100509753
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125075484
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125078382
(2S)-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100547726
(2R)-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125071022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125065227) is (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is COPNQFOMQGLHAU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-20(2)32-29(36)27(16-21-9-6-5-7-10-21)33(18-22-11-8-12-24(15-22)39-3)28(35)19-34(40(4,37)38)23-13-14-26(31)25(30)17-23/h5-15,17,20,27H,16,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 590.12 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125065227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).