tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate

C29H38FN3O4 — CID 163746579

IUPACtert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C29H38FN3O4/c1-19-12-9-10-17-24(19)25(26(34)32-22-14-7-6-8-15-22)33(23-16-11-13-21(30)18-23)27(35)20(2)31-28(36)37-29(3,4)5/h9-13,16-18,20,22,25H,6-8,14-15H2,1-5H3,(H,31,36)(H,32,34)/t20-,25?/m0/s1
InChIKeyLMJZKSICUFERKT-JINQPTGOSA-N
MW511.64 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 163746579) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID163746579
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Nametert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C29H38FN3O4/c1-19-12-9-10-17-24(19)25(26(34)32-22-14-7-6-8-15-22)33(23-16-11-13-21(30)18-23)27(35)20(2)31-28(36)37-29(3,4)5/h9-13,16-18,20,22,25H,6-8,14-15H2,1-5H3,(H,31,36)(H,32,34)/t20-,25?/m0/s1
InChIKeyLMJZKSICUFERKT-JINQPTGOSA-N
XLogP5.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 137496903
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703
tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 123860596
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011878
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010828
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011908
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034498
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
CID 147804491
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024523
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033643
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate (CID 163746579) is tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is LMJZKSICUFERKT-JINQPTGOSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-19-12-9-10-17-24(19)25(26(34)32-22-14-7-6-8-15-22)33(23-16-11-13-21(30)18-23)27(35)20(2)31-28(36)37-29(3,4)5/h9-13,16-18,20,22,25H,6-8,14-15H2,1-5H3,(H,31,36)(H,32,34)/t20-,25?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 511.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163746579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).