2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C33H35N3O6 — CID 54433458

IUPAC2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C33H35N3O6/c1-33(2,3)42-32(41)36-26-16-10-9-14-23(26)18-27(36)30(39)34-29(21-11-5-4-6-12-21)31(40)35-20-24-15-8-7-13-22(24)17-25(35)19-28(37)38/h4-16,25,27,29H,17-20H2,1-3H3,(H,34,39)(H,37,38)/t25-,27-,29+/m1/s1
InChIKeyWJCVHVVUBGDFHV-NLFWHDTNSA-N
MW569.66 g/mol
LogP4.64
Rot. Bonds6

About 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 54433458) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID54433458
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C33H35N3O6/c1-33(2,3)42-32(41)36-26-16-10-9-14-23(26)18-27(36)30(39)34-29(21-11-5-4-6-12-21)31(40)35-20-24-15-8-7-13-22(24)17-25(35)19-28(37)38/h4-16,25,27,29H,17-20H2,1-3H3,(H,34,39)(H,37,38)/t25-,27-,29+/m1/s1
InChIKeyWJCVHVVUBGDFHV-NLFWHDTNSA-N
XLogP4.64
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 54433458) is 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is WJCVHVVUBGDFHV-NLFWHDTNSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-33(2,3)42-32(41)36-26-16-10-9-14-23(26)18-27(36)30(39)34-29(21-11-5-4-6-12-21)31(40)35-20-24-15-8-7-13-22(24)17-25(35)19-28(37)38/h4-16,25,27,29H,17-20H2,1-3H3,(H,34,39)(H,37,38)/t25-,27-,29+/m1/s1.
What are the key properties of 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 569.66 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2S)-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 54433458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).