[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate

C23H27N3O5 — CID 11884095

IUPAC[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)15-8-10-17(11-9-15)25-23(28)31-19-13-30-20-18(12-29-21(19)20)26-22(27)24-16-6-4-3-5-7-16/h3-11,14,18-21H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27)/t18-,19+,20+,21+/m0/s1
InChIKeyFSDCVDGHYDFGTP-DOIPELPJSA-N
MW425.49 g/mol
LogP3.71
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 11884095) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID11884095
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)15-8-10-17(11-9-15)25-23(28)31-19-13-30-20-18(12-29-21(19)20)26-22(27)24-16-6-4-3-5-7-16/h3-11,14,18-21H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27)/t18-,19+,20+,21+/m0/s1
InChIKeyFSDCVDGHYDFGTP-DOIPELPJSA-N
XLogP3.71
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,3aR,6R,6aR)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162811958
[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11884066
[3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 73133262
1-[(3R,3aR,6R,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 163039885
1-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 73132959
[(3S,3aS,6S,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162804182
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884094
[(3R,3aR,6R,6aR)-3-[(4-acetylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163167399
[3-(pyrimidine-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 73130595
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
[3-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 73133229
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884163

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate (CID 11884095) is [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is FSDCVDGHYDFGTP-DOIPELPJSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)15-8-10-17(11-9-15)25-23(28)31-19-13-30-20-18(12-29-21(19)20)26-22(27)24-16-6-4-3-5-7-16/h3-11,14,18-21H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27)/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 11884095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).