(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

C41H46N4O7 — CID 67874596

IUPAC(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
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2CC(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C41H46N4O7/c1-41(2,3)52-40(51)45-31-17-10-9-15-28(31)23-35(45)38(48)44-32(26-12-5-4-6-13-26)19-20-33(44)37(47)43-25-29-16-8-7-14-27(29)22-30(43)24-36(46)42-21-11-18-34(42)39(49)50/h4-10,12-17,30,32-35H,11,18-25H2,1-3H3,(H,49,50)/t30-,32+,33-,34-,35-/m1/s1
InChIKeySDDNBIMPKBIMKR-DJFUDHEWSA-N
MW706.84 g/mol
LogP5.50
Rot. Bonds6

About (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

(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 (PubChem CID 67874596) has the molecular formula C41H46N4O7 and a molecular weight of 706.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67874596
Molecular FormulaC41H46N4O7
Molecular Weight706.84 g/mol
Exact Mass706.34
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2CC(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C41H46N4O7/c1-41(2,3)52-40(51)45-31-17-10-9-15-28(31)23-35(45)38(48)44-32(26-12-5-4-6-13-26)19-20-33(44)37(47)43-25-29-16-8-7-14-27(29)22-30(43)24-36(46)42-21-11-18-34(42)39(49)50/h4-10,12-17,30,32-35H,11,18-25H2,1-3H3,(H,49,50)/t30-,32+,33-,34-,35-/m1/s1
InChIKeySDDNBIMPKBIMKR-DJFUDHEWSA-N
XLogP5.50
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
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
2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67873425
(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
tert-butyl 3-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4912343
ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 172731422
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2CC(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is SDDNBIMPKBIMKR-DJFUDHEWSA-N. The full InChI is InChI=1S/C41H46N4O7/c1-41(2,3)52-40(51)45-31-17-10-9-15-28(31)23-35(45)38(48)44-32(26-12-5-4-6-13-26)19-20-33(44)37(47)43-25-29-16-8-7-14-27(29)22-30(43)24-36(46)42-21-11-18-34(42)39(49)50/h4-10,12-17,30,32-35H,11,18-25H2,1-3H3,(H,49,50)/t30-,32+,33-,34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.84 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67874596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).