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

C26H39N3O3 — CID 74223499

IUPACN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-18-28-25(31)23(20(2)30)29-26(32)24-22-16-13-12-15-21(22)17-19-27-24/h12-13,15-17,19-20,23,30H,3-11,14,18H2,1-2H3,(H,28,31)(H,29,32)/t20-,23+/m1/s1
InChIKeyQSHAFYFEHXMBRA-OFNKIYASSA-N
MW441.62 g/mol
LogP4.75
Rot. Bonds15

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

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide (PubChem CID 74223499) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide
PubChem CID74223499
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-18-28-25(31)23(20(2)30)29-26(32)24-22-16-13-12-15-21(22)17-19-27-24/h12-13,15-17,19-20,23,30H,3-11,14,18H2,1-2H3,(H,28,31)(H,29,32)/t20-,23+/m1/s1
InChIKeyQSHAFYFEHXMBRA-OFNKIYASSA-N
XLogP4.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.75
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)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide (CID 74223499) is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is QSHAFYFEHXMBRA-OFNKIYASSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-18-28-25(31)23(20(2)30)29-26(32)24-22-16-13-12-15-21(22)17-19-27-24/h12-13,15-17,19-20,23,30H,3-11,14,18H2,1-2H3,(H,28,31)(H,29,32)/t20-,23+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 74223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).