2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid

C28H33N3O5 — CID 91367259

IUPAC2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1)C(=O)O
InChIInChI=1S/C28H33N3O5/c1-5-19(26(33)34)14-18-6-8-20(9-7-18)24(17-30-27(35)36-28(2,3)4)25(32)31-23-11-10-22-16-29-13-12-21(22)15-23/h6-13,15-16,19,24H,5,14,17H2,1-4H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyAQCGMQPLHXSRDO-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.14
Rot. Bonds9

About 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid

2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid (PubChem CID 91367259) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid
PubChem CID91367259
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1)C(=O)O
InChIInChI=1S/C28H33N3O5/c1-5-19(26(33)34)14-18-6-8-20(9-7-18)24(17-30-27(35)36-28(2,3)4)25(32)31-23-11-10-22-16-29-13-12-21(22)15-23/h6-13,15-16,19,24H,5,14,17H2,1-4H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyAQCGMQPLHXSRDO-UHFFFAOYSA-N
XLogP5.14
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid (CID 91367259) is 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid?
The InChIKey is AQCGMQPLHXSRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-5-19(26(33)34)14-18-6-8-20(9-7-18)24(17-30-27(35)36-28(2,3)4)25(32)31-23-11-10-22-16-29-13-12-21(22)15-23/h6-13,15-16,19,24H,5,14,17H2,1-4H3,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid?
2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 91367259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).