tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate

C32H33N3O3 — CID 101268594

IUPACtert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(/C=C/[C@@H](c2ccccc2)[C@](C)(c2ccccc2)C(C#N)C#N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H33N3O3/c1-31(2,3)38-30(36)35(27-16-18-28(37-5)19-17-27)21-20-29(24-12-8-6-9-13-24)32(4,26(22-33)23-34)25-14-10-7-11-15-25/h6-21,26,29H,1-5H3/b21-20+/t29-,32+/m0/s1
InChIKeyNDEUJMPVDCISHA-OYYXXPQBSA-N
MW507.63 g/mol
LogP7.36
Rot. Bonds8

About tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate

tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate (PubChem CID 101268594) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
PubChem CID101268594
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(/C=C/[C@@H](c2ccccc2)[C@](C)(c2ccccc2)C(C#N)C#N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H33N3O3/c1-31(2,3)38-30(36)35(27-16-18-28(37-5)19-17-27)21-20-29(24-12-8-6-9-13-24)32(4,26(22-33)23-34)25-14-10-7-11-15-25/h6-21,26,29H,1-5H3/b21-20+/t29-,32+/m0/s1
InChIKeyNDEUJMPVDCISHA-OYYXXPQBSA-N
XLogP7.36
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate with MolForge

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Related Compounds

tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
CID 11429643
tert-butyl N-(4-methoxyphenyl)-N-[(Z,3S)-3-[(2R,3R)-2-methyl-5-oxooxolan-3-yl]-3-phenylprop-1-enyl]carbamate
CID 134917783
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
CID 102091619
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
CID 164687395
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
tert-butyl N-[(1E,3S)-3-cyclohexylhexa-1,5-dienyl]-N-(4-methoxyphenyl)carbamate
CID 11783979
tert-butyl N-[(1R)-2-hydroxy-4-methyl-1-phenylpent-3-enyl]-N-(4-methoxyphenyl)carbamate
CID 135021424
diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
CID 11786171
ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
CID 101396330
tert-butyl N-(4-methoxyphenyl)-N-[(R)-[(1R)-3-oxocyclopentyl]-phenylmethyl]carbamate
CID 102091617
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate (CID 101268594) is tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate is COc1ccc(N(/C=C/[C@@H](c2ccccc2)[C@](C)(c2ccccc2)C(C#N)C#N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate?
The InChIKey is NDEUJMPVDCISHA-OYYXXPQBSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-31(2,3)38-30(36)35(27-16-18-28(37-5)19-17-27)21-20-29(24-12-8-6-9-13-24)32(4,26(22-33)23-34)25-14-10-7-11-15-25/h6-21,26,29H,1-5H3/b21-20+/t29-,32+/m0/s1.
What are the key properties of tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate?
tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate has a molecular weight of 507.63 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 101268594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).