[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid

C24H27ClFN3O4 — CID 137496903

IUPAC[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClFN3O4/c1-15(27-24(32)33)23(31)29(18-11-7-8-16(26)14-18)21(19-12-5-6-13-20(19)25)22(30)28-17-9-3-2-4-10-17/h5-8,11-15,17,21,27H,2-4,9-10H2,1H3,(H,28,30)(H,32,33)/t15-,21?/m0/s1
InChIKeyIYULRUAOYAFMHU-ZDGMYTEDSA-N
MW475.95 g/mol
LogP4.66
Rot. Bonds7

About [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid (PubChem CID 137496903) has the molecular formula C24H27ClFN3O4 and a molecular weight of 475.95 g/mol. Its IUPAC name is [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
PubChem CID137496903
Molecular FormulaC24H27ClFN3O4
Molecular Weight475.95 g/mol
Exact Mass475.17
IUPAC Name[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClFN3O4/c1-15(27-24(32)33)23(31)29(18-11-7-8-16(26)14-18)21(19-12-5-6-13-20(19)25)22(30)28-17-9-3-2-4-10-17/h5-8,11-15,17,21,27H,2-4,9-10H2,1H3,(H,28,30)(H,32,33)/t15-,21?/m0/s1
InChIKeyIYULRUAOYAFMHU-ZDGMYTEDSA-N
XLogP4.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 163746579
N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 137496991
2-amino-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)prop-2-enamide
CID 156686109
2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2R)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
CID 161017029
2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984
(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 137439946
(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
CID 159431916
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
CID 137440087
(2S)-1-[[2-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-sulfinatoamino]-2-methylaziridine
CID 137496953
3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 130470358
tert-butyl N-[2-(N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]-N-[(2R)-2-propan-2-ylaziridin-1-yl]sulfonylcarbamate
CID 156686111

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid (CID 137496903) is [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccccc1Cl.
What is the InChIKey of [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is IYULRUAOYAFMHU-ZDGMYTEDSA-N. The full InChI is InChI=1S/C24H27ClFN3O4/c1-15(27-24(32)33)23(31)29(18-11-7-8-16(26)14-18)21(19-12-5-6-13-20(19)25)22(30)28-17-9-3-2-4-10-17/h5-8,11-15,17,21,27H,2-4,9-10H2,1H3,(H,28,30)(H,32,33)/t15-,21?/m0/s1.
What are the key properties of [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 475.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 137496903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).