2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide

C32H36N6O3 — CID 15885830

IUPAC2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCNC(=O)Nc1ccccc1-c1ccc2c(c1)CCN(C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)N)C2
InChIInChI=1S/C32H36N6O3/c1-32(2,33)30(40)36-28(17-23-18-35-26-10-6-4-9-25(23)26)29(39)38-15-14-20-16-21(12-13-22(20)19-38)24-8-5-7-11-27(24)37-31(41)34-3/h4-13,16,18,28,35H,14-15,17,19,33H2,1-3H3,(H,36,40)(H2,34,37,41)/t28-/m1/s1
InChIKeyVQMHQVOOOIVYBY-MUUNZHRXSA-N
MW552.68 g/mol
LogP3.94
Rot. Bonds7

About 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 15885830) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID15885830
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCNC(=O)Nc1ccccc1-c1ccc2c(c1)CCN(C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)N)C2
InChIInChI=1S/C32H36N6O3/c1-32(2,33)30(40)36-28(17-23-18-35-26-10-6-4-9-25(23)26)29(39)38-15-14-20-16-21(12-13-22(20)19-38)24-8-5-7-11-27(24)37-31(41)34-3/h4-13,16,18,28,35H,14-15,17,19,33H2,1-3H3,(H,36,40)(H2,34,37,41)/t28-/m1/s1
InChIKeyVQMHQVOOOIVYBY-MUUNZHRXSA-N
XLogP3.94
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide (CID 15885830) is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide is CNC(=O)Nc1ccccc1-c1ccc2c(c1)CCN(C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)N)C2.
What is the InChIKey of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is VQMHQVOOOIVYBY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2,33)30(40)36-28(17-23-18-35-26-10-6-4-9-25(23)26)29(39)38-15-14-20-16-21(12-13-22(20)19-38)24-8-5-7-11-27(24)37-31(41)34-3/h4-13,16,18,28,35H,14-15,17,19,33H2,1-3H3,(H,36,40)(H2,34,37,41)/t28-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 552.68 g/mol, XLogP of 3.94, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 15885830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).