ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate

C29H44ClNO7 — CID 58633501

IUPACethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
SMILESCCOC(=O)C[C@H](CCOc1ccc(Cl)cc1)NC(=O)C1(C[C@@H](CCOC)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C29H44ClNO7/c1-6-36-25(32)19-23(14-18-37-24-11-9-22(30)10-12-24)31-27(34)29(15-7-8-16-29)20-21(13-17-35-5)26(33)38-28(2,3)4/h9-12,21,23H,6-8,13-20H2,1-5H3,(H,31,34)/t21-,23+/m1/s1
InChIKeyGSDBJIAVYLJVKC-GGAORHGYSA-N
MW554.12 g/mol
LogP5.49
Rot. Bonds15

About ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate

ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate (PubChem CID 58633501) has the molecular formula C29H44ClNO7 and a molecular weight of 554.12 g/mol. Its IUPAC name is ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
PubChem CID58633501
Molecular FormulaC29H44ClNO7
Molecular Weight554.12 g/mol
Exact Mass553.28
IUPAC Nameethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
SMILESCCOC(=O)C[C@H](CCOc1ccc(Cl)cc1)NC(=O)C1(C[C@@H](CCOC)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C29H44ClNO7/c1-6-36-25(32)19-23(14-18-37-24-11-9-22(30)10-12-24)31-27(34)29(15-7-8-16-29)20-21(13-17-35-5)26(33)38-28(2,3)4/h9-12,21,23H,6-8,13-20H2,1-5H3,(H,31,34)/t21-,23+/m1/s1
InChIKeyGSDBJIAVYLJVKC-GGAORHGYSA-N
XLogP5.49
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate with MolForge

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Related Compounds

4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
CID 23573848
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
(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633527
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 135746096
tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
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 (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
2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
CID 142105885
2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 22145588
tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
CID 54272864
1-amino-N-[2-(4-chlorophenoxy)ethyl]cyclopentane-1-carboxamide
CID 119271539

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate?
The IUPAC name of ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate (CID 58633501) is ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate.
What is the SMILES notation for ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate?
The canonical SMILES for ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate is CCOC(=O)C[C@H](CCOc1ccc(Cl)cc1)NC(=O)C1(C[C@@H](CCOC)C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate?
The InChIKey is GSDBJIAVYLJVKC-GGAORHGYSA-N. The full InChI is InChI=1S/C29H44ClNO7/c1-6-36-25(32)19-23(14-18-37-24-11-9-22(30)10-12-24)31-27(34)29(15-7-8-16-29)20-21(13-17-35-5)26(33)38-28(2,3)4/h9-12,21,23H,6-8,13-20H2,1-5H3,(H,31,34)/t21-,23+/m1/s1.
What are the key properties of ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate?
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate has a molecular weight of 554.12 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate is sourced from PubChem (CID 58633501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).