tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C29H44FN7O6 — CID 161413102

IUPACtert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(CO)CCC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)nn1
InChIInChI=1S/C29H44FN7O6/c1-28(2,3)43-27(42)36-14-12-34(13-15-36)19-25(40)31-22-8-11-35(26(41)16-22)10-7-21(30)17-37-18-23(32-33-37)24(39)6-9-29(4,5)20-38/h8,11,16,18,21,38H,6-7,9-10,12-15,17,19-20H2,1-5H3,(H,31,40)
InChIKeyVVSTZDMACLEAFS-UHFFFAOYSA-N
MW605.71 g/mol
LogP2.34
Rot. Bonds13

About tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 161413102) has the molecular formula C29H44FN7O6 and a molecular weight of 605.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID161413102
Molecular FormulaC29H44FN7O6
Molecular Weight605.71 g/mol
Exact Mass605.33
IUPAC Nametert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(CO)CCC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)nn1
InChIInChI=1S/C29H44FN7O6/c1-28(2,3)43-27(42)36-14-12-34(13-15-36)19-25(40)31-22-8-11-35(26(41)16-22)10-7-21(30)17-37-18-23(32-33-37)24(39)6-9-29(4,5)20-38/h8,11,16,18,21,38H,6-7,9-10,12-15,17,19-20H2,1-5H3,(H,31,40)
InChIKeyVVSTZDMACLEAFS-UHFFFAOYSA-N
XLogP2.34
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622134
tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622342
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622540
1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622393
tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 118622335
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide
CID 118656043
1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
CID 118622464
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 161413102) is tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(CO)CCC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)nn1.
What is the InChIKey of tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VVSTZDMACLEAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN7O6/c1-28(2,3)43-27(42)36-14-12-34(13-15-36)19-25(40)31-22-8-11-35(26(41)16-22)10-7-21(30)17-37-18-23(32-33-37)24(39)6-9-29(4,5)20-38/h8,11,16,18,21,38H,6-7,9-10,12-15,17,19-20H2,1-5H3,(H,31,40).
What are the key properties of tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 605.71 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 161413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).