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

C43H51N3O6 — CID 67874016

IUPAC(3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-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)OC1CCCCCCCCCCC1
InChIInChI=1S/C43H51N3O6/c47-40(44-29-33-21-14-13-19-31(33)27-39(44)42(49)50)37-26-25-36(30-17-9-8-10-18-30)45(37)41(48)38-28-32-20-15-16-24-35(32)46(38)43(51)52-34-22-11-6-4-2-1-3-5-7-12-23-34/h8-10,13-21,24,34,36-39H,1-7,11-12,22-23,25-29H2,(H,49,50)/t36-,37+,38+,39+/m0/s1
InChIKeyDOXWFLGUJRRMCT-SAVOZKLWSA-N
MW705.90 g/mol
LogP8.00
Rot. Bonds5

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

(3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67874016) has the molecular formula C43H51N3O6 and a molecular weight of 705.90 g/mol. Its IUPAC name is (3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-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-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67874016
Molecular FormulaC43H51N3O6
Molecular Weight705.90 g/mol
Exact Mass705.38
IUPAC Name(3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-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)OC1CCCCCCCCCCC1
InChIInChI=1S/C43H51N3O6/c47-40(44-29-33-21-14-13-19-31(33)27-39(44)42(49)50)37-26-25-36(30-17-9-8-10-18-30)45(37)41(48)38-28-32-20-15-16-24-35(32)46(38)43(51)52-34-22-11-6-4-2-1-3-5-7-12-23-34/h8-10,13-21,24,34,36-39H,1-7,11-12,22-23,25-29H2,(H,49,50)/t36-,37+,38+,39+/m0/s1
InChIKeyDOXWFLGUJRRMCT-SAVOZKLWSA-N
XLogP8.00
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

cyclohexyl (2R)-2-[(2R,5S)-2-[(3R)-3-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-phenylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 67873769
(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
(2R)-1-[2-[(3R)-2-[(2R,5S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 67874596
2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
(2R)-1-(2-cyclohexylethoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 54307744
ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 172731422
2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 54210960
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-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-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67874016) is (3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-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-cyclododecyloxycarbonyl-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-cyclododecyloxycarbonyl-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)OC1CCCCCCCCCCC1.
What is the InChIKey of (3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DOXWFLGUJRRMCT-SAVOZKLWSA-N. The full InChI is InChI=1S/C43H51N3O6/c47-40(44-29-33-21-14-13-19-31(33)27-39(44)42(49)50)37-26-25-36(30-17-9-8-10-18-30)45(37)41(48)38-28-32-20-15-16-24-35(32)46(38)43(51)52-34-22-11-6-4-2-1-3-5-7-12-23-34/h8-10,13-21,24,34,36-39H,1-7,11-12,22-23,25-29H2,(H,49,50)/t36-,37+,38+,39+/m0/s1.
What are the key properties of (3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 705.90 g/mol, XLogP of 8.00, 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-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).