[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid

C25H29ClF3N3O6 — CID 137365982

IUPAC[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCOc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)O)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C25H29ClF3N3O6/c1-13(2)19(21(33)25(27,28)29)31-23(35)20(15-7-9-17(38-3)10-8-15)32-22(34)18(30-24(36)37)12-14-5-4-6-16(26)11-14/h4-11,13,18-21,30,33H,12H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t18?,19-,20-,21-/m0/s1
InChIKeyQKRMDVRLQBJBKS-KTYMLHDXSA-N
MW559.97 g/mol
LogP3.45
Rot. Bonds11

About [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid

[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 137365982) has the molecular formula C25H29ClF3N3O6 and a molecular weight of 559.97 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID137365982
Molecular FormulaC25H29ClF3N3O6
Molecular Weight559.97 g/mol
Exact Mass559.17
IUPAC Name[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCOc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)O)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C25H29ClF3N3O6/c1-13(2)19(21(33)25(27,28)29)31-23(35)20(15-7-9-17(38-3)10-8-15)32-22(34)18(30-24(36)37)12-14-5-4-6-16(26)11-14/h4-11,13,18-21,30,33H,12H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t18?,19-,20-,21-/m0/s1
InChIKeyQKRMDVRLQBJBKS-KTYMLHDXSA-N
XLogP3.45
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.97
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365035
2-amino-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]propanamide
CID 137366051
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364826
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641
3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide
CID 145361373
(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
CID 161471334
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
CID 158691043
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
CID 137365757

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 137365982) is [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid is COc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)O)C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QKRMDVRLQBJBKS-KTYMLHDXSA-N. The full InChI is InChI=1S/C25H29ClF3N3O6/c1-13(2)19(21(33)25(27,28)29)31-23(35)20(15-7-9-17(38-3)10-8-15)32-22(34)18(30-24(36)37)12-14-5-4-6-16(26)11-14/h4-11,13,18-21,30,33H,12H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t18?,19-,20-,21-/m0/s1.
What are the key properties of [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 559.97 g/mol, XLogP of 3.45, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 137365982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).