2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C40H39ClN6O7 — CID 90643837

IUPAC2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C40H39ClN6O7/c1-24(48)45-22-29-8-4-2-6-27(29)20-35(45)38(50)44-34(19-25-10-14-31(41)15-11-25)40(52)46-23-30-9-5-3-7-28(30)21-36(46)39(51)43-33(37(42)49)18-26-12-16-32(17-13-26)47(53)54/h2-17,33-36H,18-23H2,1H3,(H2,42,49)(H,43,51)(H,44,50)/t33-,34-,35?,36?/m1/s1
InChIKeyGNQGCPDUNTUXRN-NGGBVGMDSA-N
MW751.24 g/mol
LogP3.42
Rot. Bonds11

About 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643837) has the molecular formula C40H39ClN6O7 and a molecular weight of 751.24 g/mol. Its IUPAC name is 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90643837
Molecular FormulaC40H39ClN6O7
Molecular Weight751.24 g/mol
Exact Mass750.26
IUPAC Name2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C40H39ClN6O7/c1-24(48)45-22-29-8-4-2-6-27(29)20-35(45)38(50)44-34(19-25-10-14-31(41)15-11-25)40(52)46-23-30-9-5-3-7-28(30)21-36(46)39(51)43-33(37(42)49)18-26-12-16-32(17-13-26)47(53)54/h2-17,33-36H,18-23H2,1H3,(H2,42,49)(H,43,51)(H,44,50)/t33-,34-,35?,36?/m1/s1
InChIKeyGNQGCPDUNTUXRN-NGGBVGMDSA-N
XLogP3.42
TPSA185.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.24
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643837) is 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GNQGCPDUNTUXRN-NGGBVGMDSA-N. The full InChI is InChI=1S/C40H39ClN6O7/c1-24(48)45-22-29-8-4-2-6-27(29)20-35(45)38(50)44-34(19-25-10-14-31(41)15-11-25)40(52)46-23-30-9-5-3-7-28(30)21-36(46)39(51)43-33(37(42)49)18-26-12-16-32(17-13-26)47(53)54/h2-17,33-36H,18-23H2,1H3,(H2,42,49)(H,43,51)(H,44,50)/t33-,34-,35?,36?/m1/s1.
What are the key properties of 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 751.24 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(2R)-1-[3-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).