[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

C23H25N3O7 — CID 11883379

IUPAC[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C23H25N3O7/c1-13(27)14-4-3-5-16(10-14)25-23(29)33-19-12-32-20-18(11-31-21(19)20)26-22(28)24-15-6-8-17(30-2)9-7-15/h3-10,18-21H,11-12H2,1-2H3,(H,25,29)(H2,24,26,28)/t18-,19+,20+,21+/m0/s1
InChIKeyNQUZCUCDNOBCFN-DOIPELPJSA-N
MW455.47 g/mol
LogP2.80
Rot. Bonds6

About [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (PubChem CID 11883379) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
PubChem CID11883379
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C23H25N3O7/c1-13(27)14-4-3-5-16(10-14)25-23(29)33-19-12-32-20-18(11-31-21(19)20)26-22(28)24-15-6-8-17(30-2)9-7-15/h3-10,18-21H,11-12H2,1-2H3,(H,25,29)(H2,24,26,28)/t18-,19+,20+,21+/m0/s1
InChIKeyNQUZCUCDNOBCFN-DOIPELPJSA-N
XLogP2.80
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate (CID 11883379) is [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
The InChIKey is NQUZCUCDNOBCFN-DOIPELPJSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-13(27)14-4-3-5-16(10-14)25-23(29)33-19-12-32-20-18(11-31-21(19)20)26-22(28)24-15-6-8-17(30-2)9-7-15/h3-10,18-21H,11-12H2,1-2H3,(H,25,29)(H2,24,26,28)/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate has a molecular weight of 455.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate is sourced from PubChem (CID 11883379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).