ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C29H36N4O3 — CID 126003842

IUPACethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C)c1ccccc1
InChIInChI=1S/C29H36N4O3/c1-7-36-28(35)31-26(22-11-9-8-10-12-22)18-27(34)32-30-19-23-17-20(2)33(21(23)3)25-15-13-24(14-16-25)29(4,5)6/h8-17,19,26H,7,18H2,1-6H3,(H,31,35)(H,32,34)/b30-19-/t26-/m1/s1
InChIKeyCZHUSIMJACYASQ-KAECXJSPSA-N
MW488.63 g/mol
LogP5.72
Rot. Bonds8

About ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 126003842) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID126003842
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nameethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C)c1ccccc1
InChIInChI=1S/C29H36N4O3/c1-7-36-28(35)31-26(22-11-9-8-10-12-22)18-27(34)32-30-19-23-17-20(2)33(21(23)3)25-15-13-24(14-16-25)29(4,5)6/h8-17,19,26H,7,18H2,1-6H3,(H,31,35)(H,32,34)/b30-19-/t26-/m1/s1
InChIKeyCZHUSIMJACYASQ-KAECXJSPSA-N
XLogP5.72
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
ethyl N-[(1R)-3-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127460
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127338
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
CID 5452947

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 126003842) is ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(C)n(-c2ccc(C(C)(C)C)cc2)c1C)c1ccccc1.
What is the InChIKey of ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is CZHUSIMJACYASQ-KAECXJSPSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-7-36-28(35)31-26(22-11-9-8-10-12-22)18-27(34)32-30-19-23-17-20(2)33(21(23)3)25-15-13-24(14-16-25)29(4,5)6/h8-17,19,26H,7,18H2,1-6H3,(H,31,35)(H,32,34)/b30-19-/t26-/m1/s1.
What are the key properties of ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 126003842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).