methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate

C24H36FN3O4 — CID 163889389

IUPACmethyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate
SMILESC=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)OC)/C(C=C)=C(\F)CC
InChIInChI=1S/C24H36FN3O4/c1-7-18(16(4)5)22(23(30)27-17-13-11-10-12-14-17)28(20(9-3)19(25)8-2)21(29)15-26-24(31)32-6/h7,9,17,22H,1,3,8,10-15H2,2,4-6H3,(H,26,31)(H,27,30)/b20-19-
InChIKeyQAGKIZRRRCHJNB-VXPUYCOJSA-N
MW449.57 g/mol
LogP4.29
Rot. Bonds10

About methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate

methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 163889389) has the molecular formula C24H36FN3O4 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID163889389
Molecular FormulaC24H36FN3O4
Molecular Weight449.57 g/mol
Exact Mass449.27
IUPAC Namemethyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate
SMILESC=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)OC)/C(C=C)=C(\F)CC
InChIInChI=1S/C24H36FN3O4/c1-7-18(16(4)5)22(23(30)27-17-13-11-10-12-14-17)28(20(9-3)19(25)8-2)21(29)15-26-24(31)32-6/h7,9,17,22H,1,3,8,10-15H2,2,4-6H3,(H,26,31)(H,27,30)/b20-19-
InChIKeyQAGKIZRRRCHJNB-VXPUYCOJSA-N
XLogP4.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-[(3Z)-4-fluoropenta-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate
CID 88575028
tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate
CID 123532631
methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate
CID 123605834
N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide
CID 123437882

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate (CID 163889389) is methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate is C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)OC)/C(C=C)=C(\F)CC.
What is the InChIKey of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is QAGKIZRRRCHJNB-VXPUYCOJSA-N. The full InChI is InChI=1S/C24H36FN3O4/c1-7-18(16(4)5)22(23(30)27-17-13-11-10-12-14-17)28(20(9-3)19(25)8-2)21(29)15-26-24(31)32-6/h7,9,17,22H,1,3,8,10-15H2,2,4-6H3,(H,26,31)(H,27,30)/b20-19-.
What are the key properties of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate?
methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-[(3Z)-4-fluorohexa-1,3-dien-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 163889389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).