N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C26H29FN2O6 — CID 89305981

IUPACN-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(F)c3)o2)C(C2CO2)O1
InChIInChI=1S/C26H29FN2O6/c27-17-8-4-7-16(12-17)20-9-10-21(34-20)26(32)29-19(11-15-5-2-1-3-6-15)25(31)28-18-13-23(30)35-24(18)22-14-33-22/h4,7-10,12,15,18-19,22,24H,1-3,5-6,11,13-14H2,(H,28,31)(H,29,32)/t18-,19-,22?,24?/m0/s1
InChIKeyMVQHPYHOKXTSLY-PLUPDXBSSA-N
MW484.52 g/mol
LogP3.35
Rot. Bonds8

About N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 89305981) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID89305981
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(F)c3)o2)C(C2CO2)O1
InChIInChI=1S/C26H29FN2O6/c27-17-8-4-7-16(12-17)20-9-10-21(34-20)26(32)29-19(11-15-5-2-1-3-6-15)25(31)28-18-13-23(30)35-24(18)22-14-33-22/h4,7-10,12,15,18-19,22,24H,1-3,5-6,11,13-14H2,(H,28,31)(H,29,32)/t18-,19-,22?,24?/m0/s1
InChIKeyMVQHPYHOKXTSLY-PLUPDXBSSA-N
XLogP3.35
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 89305981) is N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is O=C1C[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(F)c3)o2)C(C2CO2)O1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is MVQHPYHOKXTSLY-PLUPDXBSSA-N. The full InChI is InChI=1S/C26H29FN2O6/c27-17-8-4-7-16(12-17)20-9-10-21(34-20)26(32)29-19(11-15-5-2-1-3-6-15)25(31)28-18-13-23(30)35-24(18)22-14-33-22/h4,7-10,12,15,18-19,22,24H,1-3,5-6,11,13-14H2,(H,28,31)(H,29,32)/t18-,19-,22?,24?/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(3S)-2-(oxiran-2-yl)-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 89305981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).