[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C47H57N3O8S — CID 123777187

IUPAC[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCCCC2C(O)CC(O)C2CCC(O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C47H57N3O8S/c1-47(2,3)58-46(56)49-28-38(45(55)50-35-19-18-34-27-48-23-22-32(34)24-35)31-16-14-30(15-17-31)29-57-44(54)13-7-5-4-6-11-36-37(41(53)26-40(36)52)20-21-39(51)43-25-33-10-8-9-12-42(33)59-43/h8-10,12,14-19,22-25,27,36-41,51-53H,4-7,11,13,20-21,26,28-29H2,1-3H3,(H,49,56)(H,50,55)
InChIKeyPFRBHBXJALYCAG-UHFFFAOYSA-N
MW824.05 g/mol
LogP8.95
Rot. Bonds18

About [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 123777187) has the molecular formula C47H57N3O8S and a molecular weight of 824.05 g/mol. Its IUPAC name is [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Name[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID123777187
Molecular FormulaC47H57N3O8S
Molecular Weight824.05 g/mol
Exact Mass823.39
IUPAC Name[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCCCC2C(O)CC(O)C2CCC(O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C47H57N3O8S/c1-47(2,3)58-46(56)49-28-38(45(55)50-35-19-18-34-27-48-23-22-32(34)24-35)31-16-14-30(15-17-31)29-57-44(54)13-7-5-4-6-11-36-37(41(53)26-40(36)52)20-21-39(51)43-25-33-10-8-9-12-42(33)59-43/h8-10,12,14-19,22-25,27,36-41,51-53H,4-7,11,13,20-21,26,28-29H2,1-3H3,(H,49,56)(H,50,55)
InChIKeyPFRBHBXJALYCAG-UHFFFAOYSA-N
XLogP8.95
TPSA167.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.05
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 123777187) is [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCCCC2C(O)CC(O)C2CCC(O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is PFRBHBXJALYCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N3O8S/c1-47(2,3)58-46(56)49-28-38(45(55)50-35-19-18-34-27-48-23-22-32(34)24-35)31-16-14-30(15-17-31)29-57-44(54)13-7-5-4-6-11-36-37(41(53)26-40(36)52)20-21-39(51)43-25-33-10-8-9-12-42(33)59-43/h8-10,12,14-19,22-25,27,36-41,51-53H,4-7,11,13,20-21,26,28-29H2,1-3H3,(H,49,56)(H,50,55).
What are the key properties of [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 824.05 g/mol, XLogP of 8.95, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 123777187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).