cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate

C28H34N2O6 — CID 161086489

IUPACcyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate
SMILESCCOCC(=O)CC(=O)Cc1cccc(CNC(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1
InChIInChI=1S/C28H34N2O6/c1-2-35-19-24(32)17-23(31)16-20-9-8-10-21(15-20)18-29-28(34)30-26(22-11-4-3-5-12-22)27(33)36-25-13-6-7-14-25/h3-5,8-12,15,25-26H,2,6-7,13-14,16-19H2,1H3,(H2,29,30,34)/t26-/m0/s1
InChIKeyUGOVFEMCGKGRMG-SANMLTNESA-N
MW494.59 g/mol
LogP3.82
Rot. Bonds13

About cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate

cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate (PubChem CID 161086489) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate
PubChem CID161086489
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namecyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate
SMILESCCOCC(=O)CC(=O)Cc1cccc(CNC(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1
InChIInChI=1S/C28H34N2O6/c1-2-35-19-24(32)17-23(31)16-20-9-8-10-21(15-20)18-29-28(34)30-26(22-11-4-3-5-12-22)27(33)36-25-13-6-7-14-25/h3-5,8-12,15,25-26H,2,6-7,13-14,16-19H2,1H3,(H2,29,30,34)/t26-/m0/s1
InChIKeyUGOVFEMCGKGRMG-SANMLTNESA-N
XLogP3.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (2S)-2-[4-[3-[9-(hydroxyamino)-2,9-dioxononyl]phenoxy]butanoylamino]-2-phenylacetate
CID 148823494
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CID 123258920
cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate
CID 147763764
1-benzyl-3-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]urea
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dicyclohexyl 2-phenylpropanedioate
CID 130210180
N-[(3-aminophenyl)methyl]-2-ethoxyacetamide
CID 62499956
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194
cyclopentyl 2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-phenylacetate
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methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-ethoxyacetamide
CID 61119625

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate (CID 161086489) is cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate is CCOCC(=O)CC(=O)Cc1cccc(CNC(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1.
What is the InChIKey of cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate?
The InChIKey is UGOVFEMCGKGRMG-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N2O6/c1-2-35-19-24(32)17-23(31)16-20-9-8-10-21(15-20)18-29-28(34)30-26(22-11-4-3-5-12-22)27(33)36-25-13-6-7-14-25/h3-5,8-12,15,25-26H,2,6-7,13-14,16-19H2,1H3,(H2,29,30,34)/t26-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate has a molecular weight of 494.59 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate is sourced from PubChem (CID 161086489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).