(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C29H45N5O4 — CID 122371930

IUPAC(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H]1COC(c2cccc(C3=N[C@H](C(=O)NCCCCCCCC)CO3)n2)=N1
InChIInChI=1S/C29H45N5O4/c1-3-5-7-9-11-13-18-30-26(35)24-20-37-28(33-24)22-16-15-17-23(32-22)29-34-25(21-38-29)27(36)31-19-14-12-10-8-6-4-2/h15-17,24-25H,3-14,18-21H2,1-2H3,(H,30,35)(H,31,36)/t24-,25-/m0/s1
InChIKeyBFSIAILIMXYDHJ-DQEYMECFSA-N
MW527.71 g/mol
LogP4.33
Rot. Bonds18

About (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 122371930) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID122371930
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H]1COC(c2cccc(C3=N[C@H](C(=O)NCCCCCCCC)CO3)n2)=N1
InChIInChI=1S/C29H45N5O4/c1-3-5-7-9-11-13-18-30-26(35)24-20-37-28(33-24)22-16-15-17-23(32-22)29-34-25(21-38-29)27(36)31-19-14-12-10-8-6-4-2/h15-17,24-25H,3-14,18-21H2,1-2H3,(H,30,35)(H,31,36)/t24-,25-/m0/s1
InChIKeyBFSIAILIMXYDHJ-DQEYMECFSA-N
XLogP4.33
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
CID 135611072
2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
(4S)-4-ethyl-2-[6-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 66556676
6-fluoro-N-pentylpyridine-2-carboxamide
CID 115496637
N-dodecylnaphthalene-1-carboxamide
CID 4278758
N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
8-fluoro-N-hexylquinoline-2-carboxamide
CID 110485324
2-N-pentyl-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109099433
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-hexyl-4-(methylamino)oxolane-3-carboxamide
CID 66266175

Frequently Asked Questions

What is the IUPAC name of (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 122371930) is (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is CCCCCCCCNC(=O)[C@@H]1COC(c2cccc(C3=N[C@H](C(=O)NCCCCCCCC)CO3)n2)=N1.
What is the InChIKey of (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is BFSIAILIMXYDHJ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-3-5-7-9-11-13-18-30-26(35)24-20-37-28(33-24)22-16-15-17-23(32-22)29-34-25(21-38-29)27(36)31-19-14-12-10-8-6-4-2/h15-17,24-25H,3-14,18-21H2,1-2H3,(H,30,35)(H,31,36)/t24-,25-/m0/s1.
What are the key properties of (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.33, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 122371930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).