cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate

C33H44N2O7 — CID 147763764

IUPACcyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate
SMILESCCONC(=O)CCCCCCC(=O)Cc1cccc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)c1
InChIInChI=1S/C33H44N2O7/c1-2-41-35-31(37)20-9-4-3-8-17-28(36)22-26-15-12-16-27(21-26)24-40-33(39)34-30(23-25-13-6-5-7-14-25)32(38)42-29-18-10-11-19-29/h5-7,12-16,21,29-30H,2-4,8-11,17-20,22-24H2,1H3,(H,34,39)(H,35,37)/t30-/m0/s1
InChIKeyHEPABMRWTCFLCK-PMERELPUSA-N
MW580.72 g/mol
LogP5.53
Rot. Bonds18

About cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate

cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate (PubChem CID 147763764) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate
PubChem CID147763764
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Namecyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate
SMILESCCONC(=O)CCCCCCC(=O)Cc1cccc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)c1
InChIInChI=1S/C33H44N2O7/c1-2-41-35-31(37)20-9-4-3-8-17-28(36)22-26-15-12-16-27(21-26)24-40-33(39)34-30(23-25-13-6-5-7-14-25)32(38)42-29-18-10-11-19-29/h5-7,12-16,21,29-30H,2-4,8-11,17-20,22-24H2,1H3,(H,34,39)(H,35,37)/t30-/m0/s1
InChIKeyHEPABMRWTCFLCK-PMERELPUSA-N
XLogP5.53
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
9-[3-(2-bromoethyl)phenyl]-N-ethoxy-8-oxononanamide
CID 159637577
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
cyclopentyl (2S)-2-[4-[3-[9-(hydroxyamino)-2,9-dioxononyl]phenoxy]butanoylamino]-2-phenylacetate
CID 148823494
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
CID 139769195
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate (CID 147763764) is cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate is CCONC(=O)CCCCCCC(=O)Cc1cccc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is HEPABMRWTCFLCK-PMERELPUSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-2-41-35-31(37)20-9-4-3-8-17-28(36)22-26-15-12-16-27(21-26)24-40-33(39)34-30(23-25-13-6-5-7-14-25)32(38)42-29-18-10-11-19-29/h5-7,12-16,21,29-30H,2-4,8-11,17-20,22-24H2,1H3,(H,34,39)(H,35,37)/t30-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate?
cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 580.72 g/mol, XLogP of 5.53, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[3-[9-(ethoxyamino)-2,9-dioxononyl]phenyl]methoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 147763764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).