methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate

C24H33NO7 — CID 89245744

IUPACmethyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(NC(=O)OCc2ccccc2)[C@@H]1C=O
InChIInChI=1S/C24H33NO7/c1-17(27)32-22-14-21(25-24(29)31-16-18-10-6-5-7-11-18)20(15-26)19(22)12-8-3-4-9-13-23(28)30-2/h5-7,10-11,15,19-22H,3-4,8-9,12-14,16H2,1-2H3,(H,25,29)/t19-,20-,21?,22+/m1/s1
InChIKeyMDHLEMPJALUOFA-ZTTSMYDPSA-N
MW447.53 g/mol
LogP3.56
Rot. Bonds12

About methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate (PubChem CID 89245744) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
PubChem CID89245744
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Namemethyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(NC(=O)OCc2ccccc2)[C@@H]1C=O
InChIInChI=1S/C24H33NO7/c1-17(27)32-22-14-21(25-24(29)31-16-18-10-6-5-7-11-18)20(15-26)19(22)12-8-3-4-9-13-23(28)30-2/h5-7,10-11,15,19-22H,3-4,8-9,12-14,16H2,1-2H3,(H,25,29)/t19-,20-,21?,22+/m1/s1
InChIKeyMDHLEMPJALUOFA-ZTTSMYDPSA-N
XLogP3.56
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
CID 88552950
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
CID 174954381
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
CID 157040623
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate (CID 89245744) is methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(NC(=O)OCc2ccccc2)[C@@H]1C=O.
What is the InChIKey of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate?
The InChIKey is MDHLEMPJALUOFA-ZTTSMYDPSA-N. The full InChI is InChI=1S/C24H33NO7/c1-17(27)32-22-14-21(25-24(29)31-16-18-10-6-5-7-11-18)20(15-26)19(22)12-8-3-4-9-13-23(28)30-2/h5-7,10-11,15,19-22H,3-4,8-9,12-14,16H2,1-2H3,(H,25,29)/t19-,20-,21?,22+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate has a molecular weight of 447.53 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate is sourced from PubChem (CID 89245744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).