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

C27H48N2O3S — CID 74223503

IUPACN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C27H48N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(32)25(23(2)30)29-26(31)24-20-19-22-33-24/h19-20,22-23,25,30H,3-18,21H2,1-2H3,(H,28,32)(H,29,31)/t23-,25+/m1/s1
InChIKeyNVDJZRREVHKQTC-NOZRDPDXSA-N
MW480.76 g/mol
LogP6.61
Rot. Bonds21

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

N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 74223503) has the molecular formula C27H48N2O3S and a molecular weight of 480.76 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID74223503
Molecular FormulaC27H48N2O3S
Molecular Weight480.76 g/mol
Exact Mass480.34
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O
InChIInChI=1S/C27H48N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(32)25(23(2)30)29-26(31)24-20-19-22-33-24/h19-20,22-23,25,30H,3-18,21H2,1-2H3,(H,28,32)(H,29,31)/t23-,25+/m1/s1
InChIKeyNVDJZRREVHKQTC-NOZRDPDXSA-N
XLogP6.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.61
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]thiophene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 74223503) is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cccs1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is NVDJZRREVHKQTC-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H48N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(32)25(23(2)30)29-26(31)24-20-19-22-33-24/h19-20,22-23,25,30H,3-18,21H2,1-2H3,(H,28,32)(H,29,31)/t23-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 480.76 g/mol, XLogP of 6.61, 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]thiophene-2-carboxamide is sourced from PubChem (CID 74223503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).