methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate

C33H44N2O4 — CID 122641114

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate
SMILESCC/C=C(/c1ccccc1)[C@@H]1C[C@H]1NC1CCC(N(Cc2cccc(C(=O)OC)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H44N2O4/c1-6-11-28(24-13-8-7-9-14-24)29-21-30(29)34-26-16-18-27(19-17-26)35(32(37)39-33(2,3)4)22-23-12-10-15-25(20-23)31(36)38-5/h7-15,20,26-27,29-30,34H,6,16-19,21-22H2,1-5H3/b28-11-/t26?,27?,29-,30+/m0/s1
InChIKeyISWVSUCZGZPNRD-NHRXKUMPSA-N
MW532.73 g/mol
LogP6.99
Rot. Bonds9

About methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate

methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate (PubChem CID 122641114) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate
PubChem CID122641114
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate
SMILESCC/C=C(/c1ccccc1)[C@@H]1C[C@H]1NC1CCC(N(Cc2cccc(C(=O)OC)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H44N2O4/c1-6-11-28(24-13-8-7-9-14-24)29-21-30(29)34-26-16-18-27(19-17-26)35(32(37)39-33(2,3)4)22-23-12-10-15-25(20-23)31(36)38-5/h7-15,20,26-27,29-30,34H,6,16-19,21-22H2,1-5H3/b28-11-/t26?,27?,29-,30+/m0/s1
InChIKeyISWVSUCZGZPNRD-NHRXKUMPSA-N
XLogP6.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
CID 158492061
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641406
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]amino]methyl]benzoate
CID 122641054
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 162035054
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate
CID 168885821
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate (CID 122641114) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate is CC/C=C(/c1ccccc1)[C@@H]1C[C@H]1NC1CCC(N(Cc2cccc(C(=O)OC)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate?
The InChIKey is ISWVSUCZGZPNRD-NHRXKUMPSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-6-11-28(24-13-8-7-9-14-24)29-21-30(29)34-26-16-18-27(19-17-26)35(32(37)39-33(2,3)4)22-23-12-10-15-25(20-23)31(36)38-5/h7-15,20,26-27,29-30,34H,6,16-19,21-22H2,1-5H3/b28-11-/t26?,27?,29-,30+/m0/s1.
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate has a molecular weight of 532.73 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 122641114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).