tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

C29H46N2O6 — CID 23573859

IUPACtert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESCCCC(CC1(C(=O)NC(COCc2ccc(C)nc2)CC(=O)OCC)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O6/c1-7-11-23(26(33)37-28(4,5)6)17-29(14-9-10-15-29)27(34)31-24(16-25(32)36-8-2)20-35-19-22-13-12-21(3)30-18-22/h12-13,18,23-24H,7-11,14-17,19-20H2,1-6H3,(H,31,34)
InChIKeyPDAAVFNSPYRARV-UHFFFAOYSA-N
MW518.70 g/mol
LogP5.05
Rot. Bonds14

About tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (PubChem CID 23573859) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
PubChem CID23573859
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC Nametert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESCCCC(CC1(C(=O)NC(COCc2ccc(C)nc2)CC(=O)OCC)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O6/c1-7-11-23(26(33)37-28(4,5)6)17-29(14-9-10-15-29)27(34)31-24(16-25(32)36-8-2)20-35-19-22-13-12-21(3)30-18-22/h12-13,18,23-24H,7-11,14-17,19-20H2,1-6H3,(H,31,34)
InChIKeyPDAAVFNSPYRARV-UHFFFAOYSA-N
XLogP5.05
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate with MolForge

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Related Compounds

2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 22145588
(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633527
tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633507
tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633529
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
CID 23573848
disodium;(2R)-2-[[1-[[(2R)-1-carboxylato-3-[(5-methyl-2-pyridinyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 140503784
(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633539
tert-butyl 2-[[1-[[(2R)-2-methylcyclopropyl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 163599246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The IUPAC name of tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (CID 23573859) is tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The canonical SMILES for tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is CCCC(CC1(C(=O)NC(COCc2ccc(C)nc2)CC(=O)OCC)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The InChIKey is PDAAVFNSPYRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-7-11-23(26(33)37-28(4,5)6)17-29(14-9-10-15-29)27(34)31-24(16-25(32)36-8-2)20-35-19-22-13-12-21(3)30-18-22/h12-13,18,23-24H,7-11,14-17,19-20H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate has a molecular weight of 518.70 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 23573859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).