[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid

C31H43N2O11PS — CID 71174629

IUPAC[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid
SMILESCOc1ccc(S(=O)(=O)N(C/C(C)=C\CCCP(=O)(O)O)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1
InChIInChI=1S/C31H43N2O11PS/c1-22(8-6-7-17-45(36,37)38)19-33(46(39,40)25-13-11-24(41-2)12-14-25)20-28(34)27(18-23-9-4-3-5-10-23)32-31(35)44-29-21-43-30-26(29)15-16-42-30/h3-5,8-14,26-30,34H,6-7,15-21H2,1-2H3,(H,32,35)(H2,36,37,38)/b22-8-
InChIKeyJWOSPWBBIBVFRX-UYOCIXKTSA-N
MW682.73 g/mol
LogP3.05
Rot. Bonds16

About [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid

[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid (PubChem CID 71174629) has the molecular formula C31H43N2O11PS and a molecular weight of 682.73 g/mol. Its IUPAC name is [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid
PubChem CID71174629
Molecular FormulaC31H43N2O11PS
Molecular Weight682.73 g/mol
Exact Mass682.23
IUPAC Name[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid
SMILESCOc1ccc(S(=O)(=O)N(C/C(C)=C\CCCP(=O)(O)O)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1
InChIInChI=1S/C31H43N2O11PS/c1-22(8-6-7-17-45(36,37)38)19-33(46(39,40)25-13-11-24(41-2)12-14-25)20-28(34)27(18-23-9-4-3-5-10-23)32-31(35)44-29-21-43-30-26(29)15-16-42-30/h3-5,8-14,26-30,34H,6-7,15-21H2,1-2H3,(H,32,35)(H2,36,37,38)/b22-8-
InChIKeyJWOSPWBBIBVFRX-UYOCIXKTSA-N
XLogP3.05
TPSA181.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.73
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid with MolForge

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Related Compounds

3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid
CID 89111544
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
[4-[(2S,3R)-2-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid;[4-[(2S,3R)-2-[[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid
CID 158104712
2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid
CID 59132190
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid
CID 59132194
[(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,3S)-4-[(4-amino-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092156
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59131923
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(dimethylphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 59132456
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
CID 162490466
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate
CID 59132292

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid?
The IUPAC name of [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid (CID 71174629) is [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid?
The canonical SMILES for [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid is COc1ccc(S(=O)(=O)N(C/C(C)=C\CCCP(=O)(O)O)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1.
What is the InChIKey of [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid?
The InChIKey is JWOSPWBBIBVFRX-UYOCIXKTSA-N. The full InChI is InChI=1S/C31H43N2O11PS/c1-22(8-6-7-17-45(36,37)38)19-33(46(39,40)25-13-11-24(41-2)12-14-25)20-28(34)27(18-23-9-4-3-5-10-23)32-31(35)44-29-21-43-30-26(29)15-16-42-30/h3-5,8-14,26-30,34H,6-7,15-21H2,1-2H3,(H,32,35)(H2,36,37,38)/b22-8-.
What are the key properties of [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid?
[(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid has a molecular weight of 682.73 g/mol, XLogP of 3.05, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-5-methylhex-4-enyl]phosphonic acid is sourced from PubChem (CID 71174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).