2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C32H38ClFN4O4S — CID 11512909

IUPAC2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc2c1CCN(Cc1ccccc1)C2)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C32H38ClFN4O4S/c1-22(2)18-29(32(40)35-15-7-16-36-43(41,42)30-13-12-25(34)19-28(30)33)37-31(39)27-11-6-10-24-21-38(17-14-26(24)27)20-23-8-4-3-5-9-23/h3-6,8-13,19,22,29,36H,7,14-18,20-21H2,1-2H3,(H,35,40)(H,37,39)/t29-/m0/s1
InChIKeyZSKORDRRGZFBHF-LJAQVGFWSA-N
MW629.20 g/mol
LogP4.67
Rot. Bonds13

About 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 11512909) has the molecular formula C32H38ClFN4O4S and a molecular weight of 629.20 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID11512909
Molecular FormulaC32H38ClFN4O4S
Molecular Weight629.20 g/mol
Exact Mass628.23
IUPAC Name2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc2c1CCN(Cc1ccccc1)C2)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C32H38ClFN4O4S/c1-22(2)18-29(32(40)35-15-7-16-36-43(41,42)30-13-12-25(34)19-28(30)33)37-31(39)27-11-6-10-24-21-38(17-14-26(24)27)20-23-8-4-3-5-9-23/h3-6,8-13,19,22,29,36H,7,14-18,20-21H2,1-2H3,(H,35,40)(H,37,39)/t29-/m0/s1
InChIKeyZSKORDRRGZFBHF-LJAQVGFWSA-N
XLogP4.67
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 11512909) is 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is CC(C)C[C@H](NC(=O)c1cccc2c1CCN(Cc1ccccc1)C2)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is ZSKORDRRGZFBHF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38ClFN4O4S/c1-22(2)18-29(32(40)35-15-7-16-36-43(41,42)30-13-12-25(34)19-28(30)33)37-31(39)27-11-6-10-24-21-38(17-14-26(24)27)20-23-8-4-3-5-9-23/h3-6,8-13,19,22,29,36H,7,14-18,20-21H2,1-2H3,(H,35,40)(H,37,39)/t29-/m0/s1.
What are the key properties of 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 629.20 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 11512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).