tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

C31H47NO7 — CID 58633507

IUPACtert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESC=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H47NO7/c1-7-12-24(28(34)39-30(3,4)5)20-31(15-9-10-16-31)29(35)32-25(19-27(33)38-17-8-2)22-37-21-23-13-11-14-26(18-23)36-6/h8,11,13-14,18,24-25H,2,7,9-10,12,15-17,19-22H2,1,3-6H3,(H,32,35)/t24-,25+/m1/s1
InChIKeyDLNDFLZWCMISRM-RPBOFIJWSA-N
MW545.72 g/mol
LogP5.52
Rot. Bonds16

About tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (PubChem CID 58633507) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
PubChem CID58633507
Molecular FormulaC31H47NO7
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Nametert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESC=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H47NO7/c1-7-12-24(28(34)39-30(3,4)5)20-31(15-9-10-16-31)29(35)32-25(19-27(33)38-17-8-2)22-37-21-23-13-11-14-26(18-23)36-6/h8,11,13-14,18,24-25H,2,7,9-10,12,15-17,19-22H2,1,3-6H3,(H,32,35)/t24-,25+/m1/s1
InChIKeyDLNDFLZWCMISRM-RPBOFIJWSA-N
XLogP5.52
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate with MolForge

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Related Compounds

tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633529
(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-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573859
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
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-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
CID 54011296
tert-butyl 2-[[1-[[(2R)-2-methylcyclopropyl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 163599246
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate
CID 67921527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The IUPAC name of tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (CID 58633507) is tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The canonical SMILES for tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is C=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
The InChIKey is DLNDFLZWCMISRM-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H47NO7/c1-7-12-24(28(34)39-30(3,4)5)20-31(15-9-10-16-31)29(35)32-25(19-27(33)38-17-8-2)22-37-21-23-13-11-14-26(18-23)36-6/h8,11,13-14,18,24-25H,2,7,9-10,12,15-17,19-22H2,1,3-6H3,(H,32,35)/t24-,25+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?
tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate has a molecular weight of 545.72 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 58633507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).