N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide

C32H51N3O3 — CID 90111855

IUPACN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C32H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-34-31(37)29(26(2)36)35-32(38)30-28-22-19-18-21-27(28)23-25-33-30/h18-19,21-23,25-26,29,36H,3-17,20,24H2,1-2H3,(H,34,37)(H,35,38)/t26-,29+/m1/s1
InChIKeyLPFKIQXUEZFCOG-UHSQPCAPSA-N
MW525.78 g/mol
LogP7.09
Rot. Bonds21

About N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide

N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide (PubChem CID 90111855) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
PubChem CID90111855
Molecular FormulaC32H51N3O3
Molecular Weight525.78 g/mol
Exact Mass525.39
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C32H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-34-31(37)29(26(2)36)35-32(38)30-28-22-19-18-21-27(28)23-25-33-30/h18-19,21-23,25-26,29,36H,3-17,20,24H2,1-2H3,(H,34,37)(H,35,38)/t26-,29+/m1/s1
InChIKeyLPFKIQXUEZFCOG-UHSQPCAPSA-N
XLogP7.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide (CID 90111855) is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is LPFKIQXUEZFCOG-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-34-31(37)29(26(2)36)35-32(38)30-28-22-19-18-21-27(28)23-25-33-30/h18-19,21-23,25-26,29,36H,3-17,20,24H2,1-2H3,(H,34,37)(H,35,38)/t26-,29+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 525.78 g/mol, XLogP of 7.09, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 90111855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).