1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H31N3O5 — CID 69383887

IUPAC1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2ccc(N3CC[C@H](NC(=O)OCc4ccccc4)C3=O)cc2CCN1C(=O)O
InChIInChI=1S/C26H31N3O5/c1-17(2)14-23-21-9-8-20(15-19(21)10-12-29(23)26(32)33)28-13-11-22(24(28)30)27-25(31)34-16-18-6-4-3-5-7-18/h3-9,15,17,22-23H,10-14,16H2,1-2H3,(H,27,31)(H,32,33)/t22-,23?/m0/s1
InChIKeyAPYXPGBYAQANEH-NQCNTLBGSA-N
MW465.55 g/mol
LogP4.34
Rot. Bonds6

About 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69383887) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69383887
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2ccc(N3CC[C@H](NC(=O)OCc4ccccc4)C3=O)cc2CCN1C(=O)O
InChIInChI=1S/C26H31N3O5/c1-17(2)14-23-21-9-8-20(15-19(21)10-12-29(23)26(32)33)28-13-11-22(24(28)30)27-25(31)34-16-18-6-4-3-5-7-18/h3-9,15,17,22-23H,10-14,16H2,1-2H3,(H,27,31)(H,32,33)/t22-,23?/m0/s1
InChIKeyAPYXPGBYAQANEH-NQCNTLBGSA-N
XLogP4.34
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68884922
benzyl N-[(3S)-1-(4-iodophenyl)-2-oxopiperidin-3-yl]carbamate
CID 58778178
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 59205139
benzyl N-[(3R,4S)-4-(aminomethyl)-1-ethyl-2-oxopiperidin-3-yl]carbamate
CID 59739755
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69383887) is 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CC1c2ccc(N3CC[C@H](NC(=O)OCc4ccccc4)C3=O)cc2CCN1C(=O)O.
What is the InChIKey of 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is APYXPGBYAQANEH-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(2)14-23-21-9-8-20(15-19(21)10-12-29(23)26(32)33)28-13-11-22(24(28)30)27-25(31)34-16-18-6-4-3-5-7-18/h3-9,15,17,22-23H,10-14,16H2,1-2H3,(H,27,31)(H,32,33)/t22-,23?/m0/s1.
What are the key properties of 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).