[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate

C32H44N2O8S — CID 163519999

IUPAC[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate
SMILESC[C@H](c1ccccc1)[C@H](NC(=O)O[C@H]1CO[C@H]2OCCC21)[C@H](O)CN1CCCCCCCCOc2cccc(c2)S1(=O)=O
InChIInChI=1S/C32H44N2O8S/c1-23(24-12-7-6-8-13-24)30(33-32(36)42-29-22-41-31-27(29)16-19-40-31)28(35)21-34-17-9-4-2-3-5-10-18-39-25-14-11-15-26(20-25)43(34,37)38/h6-8,11-15,20,23,27-31,35H,2-5,9-10,16-19,21-22H2,1H3,(H,33,36)/t23-,27?,28-,29+,30+,31-/m1/s1
InChIKeyDJZDPADVHGXKOF-YUBWJABWSA-N
MW616.78 g/mol
LogP4.43
Rot. Bonds7

About [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate (PubChem CID 163519999) has the molecular formula C32H44N2O8S and a molecular weight of 616.78 g/mol. Its IUPAC name is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate.

Molecular Properties

Compound Name[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate
PubChem CID163519999
Molecular FormulaC32H44N2O8S
Molecular Weight616.78 g/mol
Exact Mass616.28
IUPAC Name[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate
SMILESC[C@H](c1ccccc1)[C@H](NC(=O)O[C@H]1CO[C@H]2OCCC21)[C@H](O)CN1CCCCCCCCOc2cccc(c2)S1(=O)=O
InChIInChI=1S/C32H44N2O8S/c1-23(24-12-7-6-8-13-24)30(33-32(36)42-29-22-41-31-27(29)16-19-40-31)28(35)21-34-17-9-4-2-3-5-10-18-39-25-14-11-15-26(20-25)43(34,37)38/h6-8,11-15,20,23,27-31,35H,2-5,9-10,16-19,21-22H2,1H3,(H,33,36)/t23-,27?,28-,29+,30+,31-/m1/s1
InChIKeyDJZDPADVHGXKOF-YUBWJABWSA-N
XLogP4.43
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate with MolForge

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Related Compounds

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91597708
[(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
[(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
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
CID 146630574
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate
CID 161472722
[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate
CID 160641748
[(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)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate
CID 6477644
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate
CID 15956084
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(4-methyl-1,1-dioxo-3,4-dihydro-[1,3]dioxolo[4,5-g][1,2]benzothiazin-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 91011467
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-(18-methoxy-15-oxa-2-thia-3,9-diazatricyclo[14.4.0.05,9]icosa-1(16),11,17,19-tetraen-3-yl)-1-phenylbutan-2-yl]carbamate
CID 90727870

Frequently Asked Questions

What is the IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate?
The IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate (CID 163519999) is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate.
What is the SMILES notation for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate?
The canonical SMILES for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate is C[C@H](c1ccccc1)[C@H](NC(=O)O[C@H]1CO[C@H]2OCCC21)[C@H](O)CN1CCCCCCCCOc2cccc(c2)S1(=O)=O.
What is the InChIKey of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate?
The InChIKey is DJZDPADVHGXKOF-YUBWJABWSA-N. The full InChI is InChI=1S/C32H44N2O8S/c1-23(24-12-7-6-8-13-24)30(33-32(36)42-29-22-41-31-27(29)16-19-40-31)28(35)21-34-17-9-4-2-3-5-10-18-39-25-14-11-15-26(20-25)43(34,37)38/h6-8,11-15,20,23,27-31,35H,2-5,9-10,16-19,21-22H2,1H3,(H,33,36)/t23-,27?,28-,29+,30+,31-/m1/s1.
What are the key properties of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate?
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate has a molecular weight of 616.78 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3S,4R)-1-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl)-2-hydroxy-4-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 163519999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).