[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate

C25H30N2O6 — CID 59815828

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC(=O)c1ccccc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C25H30N2O6/c28-21(18-9-5-2-6-10-18)14-26-15-22(29)20(13-17-7-3-1-4-8-17)27-25(30)33-23-16-32-24-19(23)11-12-31-24/h1-10,19-20,22-24,26,29H,11-16H2,(H,27,30)/t19-,20-,22+,23-,24+/m0/s1
InChIKeyVGEXNDPDKQAEOT-KHFRZORUSA-N
MW454.52 g/mol
LogP1.92
Rot. Bonds10

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate (PubChem CID 59815828) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate
PubChem CID59815828
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC(=O)c1ccccc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C25H30N2O6/c28-21(18-9-5-2-6-10-18)14-26-15-22(29)20(13-17-7-3-1-4-8-17)27-25(30)33-23-16-32-24-19(23)11-12-31-24/h1-10,19-20,22-24,26,29H,11-16H2,(H,27,30)/t19-,20-,22+,23-,24+/m0/s1
InChIKeyVGEXNDPDKQAEOT-KHFRZORUSA-N
XLogP1.92
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69315949
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59132330
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356327
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090777
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90696909
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092049
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate
CID 59131370
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 89111718
tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 58612412
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10076146
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10099772

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate (CID 59815828) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC(=O)c1ccccc1)O[C@H]1CO[C@H]2OCC[C@H]21.
What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate?
The InChIKey is VGEXNDPDKQAEOT-KHFRZORUSA-N. The full InChI is InChI=1S/C25H30N2O6/c28-21(18-9-5-2-6-10-18)14-26-15-22(29)20(13-17-7-3-1-4-8-17)27-25(30)33-23-16-32-24-19(23)11-12-31-24/h1-10,19-20,22-24,26,29H,11-16H2,(H,27,30)/t19-,20-,22+,23-,24+/m0/s1.
What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate has a molecular weight of 454.52 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59815828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).