N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide

C28H43N3O3 — CID 74223500

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C28H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-30-27(33)25(22(2)32)31-28(34)26-24-18-15-14-17-23(24)19-21-29-26/h14-15,17-19,21-22,25,32H,3-13,16,20H2,1-2H3,(H,30,33)(H,31,34)/t22-,25+/m1/s1
InChIKeyGBOJQHVPDPAEQP-RDGATRHJSA-N
MW469.67 g/mol
LogP5.53
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide (PubChem CID 74223500) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide
PubChem CID74223500
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C28H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-30-27(33)25(22(2)32)31-28(34)26-24-18-15-14-17-23(24)19-21-29-26/h14-15,17-19,21-22,25,32H,3-13,16,20H2,1-2H3,(H,30,33)(H,31,34)/t22-,25+/m1/s1
InChIKeyGBOJQHVPDPAEQP-RDGATRHJSA-N
XLogP5.53
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.53
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-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide (CID 74223500) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is GBOJQHVPDPAEQP-RDGATRHJSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-30-27(33)25(22(2)32)31-28(34)26-24-18-15-14-17-23(24)19-21-29-26/h14-15,17-19,21-22,25,32H,3-13,16,20H2,1-2H3,(H,30,33)(H,31,34)/t22-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 469.67 g/mol, XLogP of 5.53, 17 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-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 74223500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).