cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate

C27H33N3O4 — CID 167909717

IUPACcis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate
SMILESC=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1
InChIInChI=1S/C27H33N3O4/c1-6-23(31)30(22-13-10-20(11-14-22)27(2,3)4)24(19-8-7-15-28-17-19)25(32)29-21-12-9-18(16-21)26(33)34-5/h6-8,10-11,13-15,17-18,21,24H,1,9,12,16H2,2-5H3,(H,29,32)/t18-,21+,24?/m1/s1
InChIKeyCYNZKUHBVPZLBM-BGNYOVEWSA-N
MW463.58 g/mol
LogP4.10
Rot. Bonds7

About cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate (PubChem CID 167909717) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate
PubChem CID167909717
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Namecis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate
SMILESC=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1
InChIInChI=1S/C27H33N3O4/c1-6-23(31)30(22-13-10-20(11-14-22)27(2,3)4)24(19-8-7-15-28-17-19)25(32)29-21-12-9-18(16-21)26(33)34-5/h6-8,10-11,13-15,17-18,21,24H,1,9,12,16H2,2-5H3,(H,29,32)/t18-,21+,24?/m1/s1
InChIKeyCYNZKUHBVPZLBM-BGNYOVEWSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide
CID 166510374
N-(4-tert-butylphenyl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 156907379
(2R)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166510372
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166041090
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)pyridine-3-carboxamide
CID 45489437
3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide
CID 156892617
tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
CID 168806756
N-tert-butyl-2-(4-tert-butyl-N-(2-pyridin-3-ylacetyl)anilino)-2-pyridin-3-ylacetamide
CID 44634782

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate (CID 167909717) is cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate is C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1.
What is the InChIKey of cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate?
The InChIKey is CYNZKUHBVPZLBM-BGNYOVEWSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-6-23(31)30(22-13-10-20(11-14-22)27(2,3)4)24(19-8-7-15-28-17-19)25(32)29-21-12-9-18(16-21)26(33)34-5/h6-8,10-11,13-15,17-18,21,24H,1,9,12,16H2,2-5H3,(H,29,32)/t18-,21+,24?/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[[2-(4-tert-butyl-N-prop-2-enoylanilino)-2-pyridin-3-ylacetyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 167909717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).