(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C38H39N3O6 — CID 67874025

IUPAC(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C38H39N3O6/c42-34(39-23-28-12-5-4-10-26(28)20-33(39)36(44)45)31-15-14-30(25-8-2-1-3-9-25)40(31)35(43)32-21-27-11-6-7-13-29(27)41(32)37(46)47-38-18-16-24(22-38)17-19-38/h1-13,24,30-33H,14-23H2,(H,44,45)/t24?,30-,31+,32+,33+,38?/m0/s1
InChIKeyWXARRGCLSJOZIR-QOPCQHNQSA-N
MW633.75 g/mol
LogP5.66
Rot. Bonds5

About (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67874025) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67874025
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Name(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C38H39N3O6/c42-34(39-23-28-12-5-4-10-26(28)20-33(39)36(44)45)31-15-14-30(25-8-2-1-3-9-25)40(31)35(43)32-21-27-11-6-7-13-29(27)41(32)37(46)47-38-18-16-24(22-38)17-19-38/h1-13,24,30-33H,14-23H2,(H,44,45)/t24?,30-,31+,32+,33+,38?/m0/s1
InChIKeyWXARRGCLSJOZIR-QOPCQHNQSA-N
XLogP5.66
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67874025) is (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC12CCC(CC1)C2.
What is the InChIKey of (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WXARRGCLSJOZIR-QOPCQHNQSA-N. The full InChI is InChI=1S/C38H39N3O6/c42-34(39-23-28-12-5-4-10-26(28)20-33(39)36(44)45)31-15-14-30(25-8-2-1-3-9-25)40(31)35(43)32-21-27-11-6-7-13-29(27)41(32)37(46)47-38-18-16-24(22-38)17-19-38/h1-13,24,30-33H,14-23H2,(H,44,45)/t24?,30-,31+,32+,33+,38?/m0/s1.
What are the key properties of (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 633.75 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2R,5S)-1-[(2R)-1-(1-bicyclo[2.2.1]heptanyloxycarbonyl)-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67874025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).