(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride

C31H41ClN6O6S — CID 86588690

IUPAC(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C.Cl
InChIInChI=1S/C31H40N6O6S.ClH/c1-18-14-26(43-4)19(2)20(3)28(18)44(41,42)36-24(17-27(32)38)30(39)35-25(31(40)37-12-6-5-7-13-37)16-21-8-9-23-22(15-21)10-11-34-29(23)33;/h8-11,14-15,24-25,36H,5-7,12-13,16-17H2,1-4H3,(H2,32,38)(H2,33,34)(H,35,39);1H/t24-,25?;/m0./s1
InChIKeyDQDZGKWGTWKYPT-PQHVFQCZSA-N
MW661.23 g/mol
LogP2.43
Rot. Bonds11

About (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride

(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride (PubChem CID 86588690) has the molecular formula C31H41ClN6O6S and a molecular weight of 661.23 g/mol. Its IUPAC name is (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride
PubChem CID86588690
Molecular FormulaC31H41ClN6O6S
Molecular Weight661.23 g/mol
Exact Mass660.25
IUPAC Name(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C.Cl
InChIInChI=1S/C31H40N6O6S.ClH/c1-18-14-26(43-4)19(2)20(3)28(18)44(41,42)36-24(17-27(32)38)30(39)35-25(31(40)37-12-6-5-7-13-37)16-21-8-9-23-22(15-21)10-11-34-29(23)33;/h8-11,14-15,24-25,36H,5-7,12-13,16-17H2,1-4H3,(H2,32,38)(H2,33,34)(H,35,39);1H/t24-,25?;/m0./s1
InChIKeyDQDZGKWGTWKYPT-PQHVFQCZSA-N
XLogP2.43
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.23
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride?
The IUPAC name of (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride (CID 86588690) is (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride.
What is the SMILES notation for (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride?
The canonical SMILES for (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride is COc1cc(C)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C.Cl.
What is the InChIKey of (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride?
The InChIKey is DQDZGKWGTWKYPT-PQHVFQCZSA-N. The full InChI is InChI=1S/C31H40N6O6S.ClH/c1-18-14-26(43-4)19(2)20(3)28(18)44(41,42)36-24(17-27(32)38)30(39)35-25(31(40)37-12-6-5-7-13-37)16-21-8-9-23-22(15-21)10-11-34-29(23)33;/h8-11,14-15,24-25,36H,5-7,12-13,16-17H2,1-4H3,(H2,32,38)(H2,33,34)(H,35,39);1H/t24-,25?;/m0./s1.
What are the key properties of (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride?
(2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride has a molecular weight of 661.23 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide;hydrochloride is sourced from PubChem (CID 86588690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).