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

C25H36FN3O4 — CID 88575028

IUPACtert-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
SMILESC=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)CNC(=O)OC(C)(C)C)/C(C=C)=C(/C)F
InChIInChI=1S/C25H36FN3O4/c1-8-19-17(4)28(18-13-11-10-12-14-18)23(31)22(19)29(20(9-2)16(3)26)21(30)15-27-24(32)33-25(5,6)7/h8-9,18,22H,1-2,10-15H2,3-7H3,(H,27,32)/b20-16-
InChIKeySQQNRALHNRGZAW-SILNSSARSA-N
MW461.58 g/mol
LogP4.73
Rot. Bonds7

About 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

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 (PubChem CID 88575028) has the molecular formula C25H36FN3O4 and a molecular weight of 461.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID88575028
Molecular FormulaC25H36FN3O4
Molecular Weight461.58 g/mol
Exact Mass461.27
IUPAC Nametert-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
SMILESC=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)CNC(=O)OC(C)(C)C)/C(C=C)=C(/C)F
InChIInChI=1S/C25H36FN3O4/c1-8-19-17(4)28(18-13-11-10-12-14-18)23(31)22(19)29(20(9-2)16(3)26)21(30)15-27-24(32)33-25(5,6)7/h8-9,18,22H,1-2,10-15H2,3-7H3,(H,27,32)/b20-16-
InChIKeySQQNRALHNRGZAW-SILNSSARSA-N
XLogP4.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)CNC(=O)OC(C)(C)C)/C(C=C)=C(/C)F.
What is the InChIKey of 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?
The InChIKey is SQQNRALHNRGZAW-SILNSSARSA-N. The full InChI is InChI=1S/C25H36FN3O4/c1-8-19-17(4)28(18-13-11-10-12-14-18)23(31)22(19)29(20(9-2)16(3)26)21(30)15-27-24(32)33-25(5,6)7/h8-9,18,22H,1-2,10-15H2,3-7H3,(H,27,32)/b20-16-.
What are the key properties of 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?
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 has a molecular weight of 461.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88575028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).