[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

C24H27N3O8 — CID 26763414

IUPAC[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1cc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1
InChIInChI=1S/C24H27N3O8/c1-13(28)14-5-4-6-15(7-14)26-24(30)35-20-12-34-21-19(11-33-22(20)21)27-23(29)25-16-8-17(31-2)10-18(9-16)32-3/h4-10,19-22H,11-12H2,1-3H3,(H,26,30)(H2,25,27,29)/t19-,20+,21+,22+/m0/s1
InChIKeyYZJCCXSXJKRYGE-DXBBTUNJSA-N
MW485.49 g/mol
LogP2.81
Rot. Bonds7

About [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (PubChem CID 26763414) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
PubChem CID26763414
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1cc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1
InChIInChI=1S/C24H27N3O8/c1-13(28)14-5-4-6-15(7-14)26-24(30)35-20-12-34-21-19(11-33-22(20)21)27-23(29)25-16-8-17(31-2)10-18(9-16)32-3/h4-10,19-22H,11-12H2,1-3H3,(H,26,30)(H2,25,27,29)/t19-,20+,21+,22+/m0/s1
InChIKeyYZJCCXSXJKRYGE-DXBBTUNJSA-N
XLogP2.81
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (CID 26763414) is [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is COc1cc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The InChIKey is YZJCCXSXJKRYGE-DXBBTUNJSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-13(28)14-5-4-6-15(7-14)26-24(30)35-20-12-34-21-19(11-33-22(20)21)27-23(29)25-16-8-17(31-2)10-18(9-16)32-3/h4-10,19-22H,11-12H2,1-3H3,(H,26,30)(H2,25,27,29)/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate has a molecular weight of 485.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is sourced from PubChem (CID 26763414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).