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

C43H48N4O7 — CID 67873769

IUPACcyclohexyl (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
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC1CCCCC1
InChIInChI=1S/C43H48N4O7/c1-53-42(51)36-21-12-24-44(36)40(49)37-25-29-15-8-9-17-31(29)27-45(37)39(48)35-23-22-34(28-13-4-2-5-14-28)46(35)41(50)38-26-30-16-10-11-20-33(30)47(38)43(52)54-32-18-6-3-7-19-32/h2,4-5,8-11,13-17,20,32,34-38H,3,6-7,12,18-19,21-27H2,1H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyUONAHASWXHVJHE-LKALLAANSA-N
MW732.88 g/mol
LogP5.74
Rot. Bonds6

About 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

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 (PubChem CID 67873769) has the molecular formula C43H48N4O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexyl (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
PubChem CID67873769
Molecular FormulaC43H48N4O7
Molecular Weight732.88 g/mol
Exact Mass732.35
IUPAC Namecyclohexyl (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
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC1CCCCC1
InChIInChI=1S/C43H48N4O7/c1-53-42(51)36-21-12-24-44(36)40(49)37-25-29-15-8-9-17-31(29)27-45(37)39(48)35-23-22-34(28-13-4-2-5-14-28)46(35)41(50)38-26-30-16-10-11-20-33(30)47(38)43(52)54-32-18-6-3-7-19-32/h2,4-5,8-11,13-17,20,32,34-38H,3,6-7,12,18-19,21-27H2,1H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyUONAHASWXHVJHE-LKALLAANSA-N
XLogP5.74
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 172731422
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
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
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)[C@H]1Cc2ccccc2N1C(=O)OC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is UONAHASWXHVJHE-LKALLAANSA-N. The full InChI is InChI=1S/C43H48N4O7/c1-53-42(51)36-21-12-24-44(36)40(49)37-25-29-15-8-9-17-31(29)27-45(37)39(48)35-23-22-34(28-13-4-2-5-14-28)46(35)41(50)38-26-30-16-10-11-20-33(30)47(38)43(52)54-32-18-6-3-7-19-32/h2,4-5,8-11,13-17,20,32,34-38H,3,6-7,12,18-19,21-27H2,1H3/t34-,35+,36-,37+,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 732.88 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67873769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).