[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate

C37H46N4O5 — CID 90852265

IUPAC[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(OC(=O)NC(C)(C)C)c(CCc4cccc(NC(=O)OC(C)(C)C)n4)c3)CCCC2)cc1
InChIInChI=1S/C37H46N4O5/c1-24-15-17-25(18-16-24)29-12-8-9-13-30(29)33(42)39-28-21-22-31(45-35(44)41-36(2,3)4)26(23-28)19-20-27-11-10-14-32(38-27)40-34(43)46-37(5,6)7/h10-11,14-18,21-23H,8-9,12-13,19-20H2,1-7H3,(H,39,42)(H,41,44)(H,38,40,43)
InChIKeyPCFXZZWYVWGPPU-UHFFFAOYSA-N
MW626.80 g/mol
LogP8.38
Rot. Bonds8

About [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate

[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate (PubChem CID 90852265) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate
PubChem CID90852265
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC Name[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(OC(=O)NC(C)(C)C)c(CCc4cccc(NC(=O)OC(C)(C)C)n4)c3)CCCC2)cc1
InChIInChI=1S/C37H46N4O5/c1-24-15-17-25(18-16-24)29-12-8-9-13-30(29)33(42)39-28-21-22-31(45-35(44)41-36(2,3)4)26(23-28)19-20-27-11-10-14-32(38-27)40-34(43)46-37(5,6)7/h10-11,14-18,21-23H,8-9,12-13,19-20H2,1-7H3,(H,39,42)(H,41,44)(H,38,40,43)
InChIKeyPCFXZZWYVWGPPU-UHFFFAOYSA-N
XLogP8.38
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate (CID 90852265) is [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate is Cc1ccc(C2=C(C(=O)Nc3ccc(OC(=O)NC(C)(C)C)c(CCc4cccc(NC(=O)OC(C)(C)C)n4)c3)CCCC2)cc1.
What is the InChIKey of [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate?
The InChIKey is PCFXZZWYVWGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-24-15-17-25(18-16-24)29-12-8-9-13-30(29)33(42)39-28-21-22-31(45-35(44)41-36(2,3)4)26(23-28)19-20-27-11-10-14-32(38-27)40-34(43)46-37(5,6)7/h10-11,14-18,21-23H,8-9,12-13,19-20H2,1-7H3,(H,39,42)(H,41,44)(H,38,40,43).
What are the key properties of [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate?
[4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate has a molecular weight of 626.80 g/mol, XLogP of 8.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-methylphenyl)cyclohexene-1-carbonyl]amino]-2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 90852265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).