[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate

C24H28N4O6 — CID 89228093

IUPAC[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate
SMILESC=C/C=C(\C=C(/C)CNC(=O)O[C@H]1CCOC1)NC(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIInChI=1S/C24H28N4O6/c1-4-5-17(10-16(2)12-26-24(30)34-19-8-9-32-14-19)27-23(29)28-18-6-7-20(21(11-18)31-3)22-13-25-15-33-22/h4-7,10-11,13,15,19H,1,8-9,12,14H2,2-3H3,(H,26,30)(H2,27,28,29)/b16-10+,17-5+/t19-/m0/s1
InChIKeyZKHHHTAXTHCABT-NADDKWCYSA-N
MW468.51 g/mol
LogP4.00
Rot. Bonds9

About [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate

[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate (PubChem CID 89228093) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate
PubChem CID89228093
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate
SMILESC=C/C=C(\C=C(/C)CNC(=O)O[C@H]1CCOC1)NC(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIInChI=1S/C24H28N4O6/c1-4-5-17(10-16(2)12-26-24(30)34-19-8-9-32-14-19)27-23(29)28-18-6-7-20(21(11-18)31-3)22-13-25-15-33-22/h4-7,10-11,13,15,19H,1,8-9,12,14H2,2-3H3,(H,26,30)(H2,27,28,29)/b16-10+,17-5+/t19-/m0/s1
InChIKeyZKHHHTAXTHCABT-NADDKWCYSA-N
XLogP4.00
TPSA123.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate (CID 89228093) is [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate is C=C/C=C(\C=C(/C)CNC(=O)O[C@H]1CCOC1)NC(=O)Nc1ccc(-c2cnco2)c(OC)c1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate?
The InChIKey is ZKHHHTAXTHCABT-NADDKWCYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-4-5-17(10-16(2)12-26-24(30)34-19-8-9-32-14-19)27-23(29)28-18-6-7-20(21(11-18)31-3)22-13-25-15-33-22/h4-7,10-11,13,15,19H,1,8-9,12,14H2,2-3H3,(H,26,30)(H2,27,28,29)/b16-10+,17-5+/t19-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate?
[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate has a molecular weight of 468.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate is sourced from PubChem (CID 89228093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).