tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

C34H48ClFN4O4 — CID 58786365

IUPACtert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCC(CC)CN(CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1)C(C)=O
InChIInChI=1S/C34H48ClFN4O4/c1-7-25(8-2)22-40(24(3)41)23-31(28-11-9-10-12-29(28)36)38-17-19-39(20-18-38)32(42)30(37-33(43)44-34(4,5)6)21-26-13-15-27(35)16-14-26/h9-16,25,30-31H,7-8,17-23H2,1-6H3,(H,37,43)/t30-,31?/m1/s1
InChIKeyXYXJPLKYGJEZDD-PBBFAOSKSA-N
MW631.23 g/mol
LogP6.09
Rot. Bonds12

About tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 58786365) has the molecular formula C34H48ClFN4O4 and a molecular weight of 631.23 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID58786365
Molecular FormulaC34H48ClFN4O4
Molecular Weight631.23 g/mol
Exact Mass630.33
IUPAC Nametert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCC(CC)CN(CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1)C(C)=O
InChIInChI=1S/C34H48ClFN4O4/c1-7-25(8-2)22-40(24(3)41)23-31(28-11-9-10-12-29(28)36)38-17-19-39(20-18-38)32(42)30(37-33(43)44-34(4,5)6)21-26-13-15-27(35)16-14-26/h9-16,25,30-31H,7-8,17-23H2,1-6H3,(H,37,43)/t30-,31?/m1/s1
InChIKeyXYXJPLKYGJEZDD-PBBFAOSKSA-N
XLogP6.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.23
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69434090
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786725
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 10232787
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58786638
N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide
CID 58786459
tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58786343
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 58786365) is tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is CCC(CC)CN(CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1)C(C)=O.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XYXJPLKYGJEZDD-PBBFAOSKSA-N. The full InChI is InChI=1S/C34H48ClFN4O4/c1-7-25(8-2)22-40(24(3)41)23-31(28-11-9-10-12-29(28)36)38-17-19-39(20-18-38)32(42)30(37-33(43)44-34(4,5)6)21-26-13-15-27(35)16-14-26/h9-16,25,30-31H,7-8,17-23H2,1-6H3,(H,37,43)/t30-,31?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 631.23 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[2-[acetyl(2-ethylbutyl)amino]-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).