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-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate

C52H60F6N8O13S3 — CID 161150977

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;methyl (2R)-5-(diaminomethylideneamino)-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.COC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H39F3N4O8S2.C19H21F3N4O5S/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;1-30-18(27)16(3-2-8-25-19(23)24)26-32(28,29)13-9-14(21)17(15(22)10-13)31-12-6-4-11(20)5-7-12/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t27-;16-/m11/s1
InChIKeyUORCWAUFYPLPAX-MGWVCRSUSA-N
MW1215.28 g/mol
LogP6.59
Rot. Bonds22

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-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (PubChem CID 161150977) has the molecular formula C52H60F6N8O13S3 and a molecular weight of 1215.28 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;methyl (2R)-5-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate
PubChem CID161150977
Molecular FormulaC52H60F6N8O13S3
Molecular Weight1215.28 g/mol
Exact Mass1214.33
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;methyl (2R)-5-(diaminomethylideneamino)-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.COC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H39F3N4O8S2.C19H21F3N4O5S/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;1-30-18(27)16(3-2-8-25-19(23)24)26-32(28,29)13-9-14(21)17(15(22)10-13)31-12-6-4-11(20)5-7-12/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t27-;16-/m11/s1
InChIKeyUORCWAUFYPLPAX-MGWVCRSUSA-N
XLogP6.59
TPSA321.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.28
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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;methyl (2R)-5-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (CID 161150977) 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;methyl (2R)-5-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-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.COC(=O)[C@@H](CCCN=C(N)N)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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The InChIKey is UORCWAUFYPLPAX-MGWVCRSUSA-N. The full InChI is InChI=1S/C33H39F3N4O8S2.C19H21F3N4O5S/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;1-30-18(27)16(3-2-8-25-19(23)24)26-32(28,29)13-9-14(21)17(15(22)10-13)31-12-6-4-11(20)5-7-12/h9-12,16-17,27,39H,7-8,13-15H2,1-6H3,(H3,37,38,40);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t27-;16-/m11/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-(diaminomethylideneamino)-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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate has a molecular weight of 1215.28 g/mol, XLogP of 6.59, 22 rotatable bonds, 6 hydrogen bond donors, and 15 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;methyl (2R)-5-(diaminomethylideneamino)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 161150977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).