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

C34H45N3O7S — CID 90727870

IUPAC2,3,3a,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
SMILESCOc1ccc2c(c1)OCCC=CCN1CCCC1CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)S2
InChIInChI=1S/C34H45N3O7S/c1-40-26-12-13-32-30(20-26)41-17-7-3-6-15-36-16-8-11-25(36)21-37(45-32)22-29(38)28(19-24-9-4-2-5-10-24)35-34(39)44-31-23-43-33-27(31)14-18-42-33/h2-6,9-10,12-13,20,25,27-29,31,33,38H,7-8,11,14-19,21-23H2,1H3,(H,35,39)
InChIKeyBNALIIGZVOYNQD-UHFFFAOYSA-N
MW639.82 g/mol
LogP4.27
Rot. Bonds8

About 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

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 (PubChem CID 90727870) has the molecular formula C34H45N3O7S and a molecular weight of 639.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,3a,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
PubChem CID90727870
Molecular FormulaC34H45N3O7S
Molecular Weight639.82 g/mol
Exact Mass639.30
IUPAC Name2,3,3a,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
SMILESCOc1ccc2c(c1)OCCC=CCN1CCCC1CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)S2
InChIInChI=1S/C34H45N3O7S/c1-40-26-12-13-32-30(20-26)41-17-7-3-6-15-36-16-8-11-25(36)21-37(45-32)22-29(38)28(19-24-9-4-2-5-10-24)35-34(39)44-31-23-43-33-27(31)14-18-42-33/h2-6,9-10,12-13,20,25,27-29,31,33,38H,7-8,11,14-19,21-23H2,1H3,(H,35,39)
InChIKeyBNALIIGZVOYNQD-UHFFFAOYSA-N
XLogP4.27
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.82
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521039
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521043
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44598620
[(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
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
[(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,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,3S)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87741190
[(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-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
[(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-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate
CID 58779306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)OCCC=CCN1CCCC1CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)S2.
What is the InChIKey of 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?
The InChIKey is BNALIIGZVOYNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7S/c1-40-26-12-13-32-30(20-26)41-17-7-3-6-15-36-16-8-11-25(36)21-37(45-32)22-29(38)28(19-24-9-4-2-5-10-24)35-34(39)44-31-23-43-33-27(31)14-18-42-33/h2-6,9-10,12-13,20,25,27-29,31,33,38H,7-8,11,14-19,21-23H2,1H3,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 639.82 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).