tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate

C27H41FN4O3 — CID 122488182

IUPACtert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate
SMILESC=CCN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)C1CC1c1ccc(F)cc1
InChIInChI=1S/C27H41FN4O3/c1-6-13-31(24-19-22(24)20-9-11-21(28)12-10-20)14-7-8-23(29-26(34)35-27(2,3)4)25(33)32-17-15-30(5)16-18-32/h6,9-12,22-24H,1,7-8,13-19H2,2-5H3,(H,29,34)/t22?,23-,24?/m0/s1
InChIKeyROLBQPRZATUDKN-WLXPTCNVSA-N
MW488.65 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate (PubChem CID 122488182) has the molecular formula C27H41FN4O3 and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate
PubChem CID122488182
Molecular FormulaC27H41FN4O3
Molecular Weight488.65 g/mol
Exact Mass488.32
IUPAC Nametert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate
SMILESC=CCN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)C1CC1c1ccc(F)cc1
InChIInChI=1S/C27H41FN4O3/c1-6-13-31(24-19-22(24)20-9-11-21(28)12-10-20)14-7-8-23(29-26(34)35-27(2,3)4)25(33)32-17-15-30(5)16-18-32/h6,9-12,22-24H,1,7-8,13-19H2,2-5H3,(H,29,34)/t22?,23-,24?/m0/s1
InChIKeyROLBQPRZATUDKN-WLXPTCNVSA-N
XLogP3.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate (CID 122488182) is tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate is C=CCN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1)C1CC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate?
The InChIKey is ROLBQPRZATUDKN-WLXPTCNVSA-N. The full InChI is InChI=1S/C27H41FN4O3/c1-6-13-31(24-19-22(24)20-9-11-21(28)12-10-20)14-7-8-23(29-26(34)35-27(2,3)4)25(33)32-17-15-30(5)16-18-32/h6,9-12,22-24H,1,7-8,13-19H2,2-5H3,(H,29,34)/t22?,23-,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate has a molecular weight of 488.65 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 122488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).