[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

C27H30N4O5 — CID 11913071

IUPAC[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)22-13-14-28-25(31-22)30-20-15-33-24-21(16-34-23(20)24)36-26(32)29-17-9-11-19(12-10-17)35-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t20-,21+,23+,24+/m0/s1
InChIKeyBOEQEVVNUGHGBE-XWVZOOPGSA-N
MW490.56 g/mol
LogP4.76
Rot. Bonds6

About [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 11913071) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
PubChem CID11913071
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)22-13-14-28-25(31-22)30-20-15-33-24-21(16-34-23(20)24)36-26(32)29-17-9-11-19(12-10-17)35-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t20-,21+,23+,24+/m0/s1
InChIKeyBOEQEVVNUGHGBE-XWVZOOPGSA-N
XLogP4.76
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (CID 11913071) is [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The InChIKey is BOEQEVVNUGHGBE-XWVZOOPGSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-27(2,3)22-13-14-28-25(31-22)30-20-15-33-24-21(16-34-23(20)24)36-26(32)29-17-9-11-19(12-10-17)35-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t20-,21+,23+,24+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 490.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 11913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).