methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate

C33H39F3N4O8S2 — CID 11456906

IUPACmethyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H39F3N4O8S2/c1-18-19(2)30(20(3)24-13-14-33(4,5)48-28(18)24)50(44,45)40-32(37)38-15-7-8-27(31(41)46-6)39-49(42,43)23-16-25(35)29(26(36)17-23)47-22-11-9-21(34)10-12-22/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40)/t27-/m1/s1
InChIKeyFVXCDPKPBVEGNW-HHHXNRCGSA-N
MW740.82 g/mol
LogP4.82
Rot. Bonds12

About methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate

methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (PubChem CID 11456906) has the molecular formula C33H39F3N4O8S2 and a molecular weight of 740.82 g/mol. Its IUPAC name is methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate
PubChem CID11456906
Molecular FormulaC33H39F3N4O8S2
Molecular Weight740.82 g/mol
Exact Mass740.22
IUPAC Namemethyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H39F3N4O8S2/c1-18-19(2)30(20(3)24-13-14-33(4,5)48-28(18)24)50(44,45)40-32(37)38-15-7-8-27(31(41)46-6)39-49(42,43)23-16-25(35)29(26(36)17-23)47-22-11-9-21(34)10-12-22/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40)/t27-/m1/s1
InChIKeyFVXCDPKPBVEGNW-HHHXNRCGSA-N
XLogP4.82
TPSA175.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.82
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The IUPAC name of methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (CID 11456906) is methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate is COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The InChIKey is FVXCDPKPBVEGNW-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H39F3N4O8S2/c1-18-19(2)30(20(3)24-13-14-33(4,5)48-28(18)24)50(44,45)40-32(37)38-15-7-8-27(31(41)46-6)39-49(42,43)23-16-25(35)29(26(36)17-23)47-22-11-9-21(34)10-12-22/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40)/t27-/m1/s1.
What are the key properties of methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate has a molecular weight of 740.82 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 11456906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).