[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline

C29H34ClN3O5S — CID 123682291

IUPAC[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline
SMILESC1=NCC=C1c1ccc2cnccc2c1.CC(C)(C)OC(=O)N[C@H](CCOS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S.C13H10N2/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12;1-2-12-8-14-5-3-11(12)7-10(1)13-4-6-15-9-13/h5-8,14H,9-11H2,1-4H3,(H,18,19);1-5,7-9H,6H2/t14-;/m1./s1
InChIKeyRSGNVIJQNJAKQH-PFEQFJNWSA-N
MW572.13 g/mol
LogP5.84
Rot. Bonds8

About [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline

[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline (PubChem CID 123682291) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline.

Molecular Properties

Compound Name[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline
PubChem CID123682291
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline
SMILESC1=NCC=C1c1ccc2cnccc2c1.CC(C)(C)OC(=O)N[C@H](CCOS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S.C13H10N2/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12;1-2-12-8-14-5-3-11(12)7-10(1)13-4-6-15-9-13/h5-8,14H,9-11H2,1-4H3,(H,18,19);1-5,7-9H,6H2/t14-;/m1./s1
InChIKeyRSGNVIJQNJAKQH-PFEQFJNWSA-N
XLogP5.84
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
CID 126684518
[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
CID 77219871
[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
CID 67062614
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
CID 91267967
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline?
The IUPAC name of [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline (CID 123682291) is [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline.
What is the SMILES notation for [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline?
The canonical SMILES for [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline is C1=NCC=C1c1ccc2cnccc2c1.CC(C)(C)OC(=O)N[C@H](CCOS(C)(=O)=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline?
The InChIKey is RSGNVIJQNJAKQH-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H24ClNO5S.C13H10N2/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12;1-2-12-8-14-5-3-11(12)7-10(1)13-4-6-15-9-13/h5-8,14H,9-11H2,1-4H3,(H,18,19);1-5,7-9H,6H2/t14-;/m1./s1.
What are the key properties of [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline?
[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline has a molecular weight of 572.13 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline is sourced from PubChem (CID 123682291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).