[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium

C24H37N2O5+ — CID 59917306

IUPAC[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
SMILESCOC(=O)C1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H]([NH3+])C1CCCCC1
InChIInChI=1S/C24H36N2O5/c1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19/h2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3/p+1/t20-,21?,22+/m1/s1
InChIKeyIIXJYOZVILHYIB-QFMSAKRMSA-O
MW433.57 g/mol
LogP1.94
Rot. Bonds10

About [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium

[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium (PubChem CID 59917306) has the molecular formula C24H37N2O5+ and a molecular weight of 433.57 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
PubChem CID59917306
Molecular FormulaC24H37N2O5+
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
SMILESCOC(=O)C1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H]([NH3+])C1CCCCC1
InChIInChI=1S/C24H36N2O5/c1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19/h2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3/p+1/t20-,21?,22+/m1/s1
InChIKeyIIXJYOZVILHYIB-QFMSAKRMSA-O
XLogP1.94
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 159659079
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 158783832
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
methyl (1S)-3-(3-phenylmethoxypropoxy)cyclopentane-1-carboxylate
CID 59907113
methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 20752668
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium (CID 59917306) is [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium is COC(=O)C1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H]([NH3+])C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium?
The InChIKey is IIXJYOZVILHYIB-QFMSAKRMSA-O. The full InChI is InChI=1S/C24H36N2O5/c1-29-24(28)21-15-20(31-14-8-13-30-17-18-9-4-2-5-10-18)16-26(21)23(27)22(25)19-11-6-3-7-12-19/h2,4-5,9-10,19-22H,3,6-8,11-17,25H2,1H3/p+1/t20-,21?,22+/m1/s1.
What are the key properties of [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium?
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 433.57 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 59917306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).