methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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

C51H58F6N8O13S3 — CID 160903224

IUPACmethyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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)c1cc(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/C32H37F3N4O8S2.C19H21F3N4O5S/c1-18-15-27(19(2)23-12-13-32(3,4)47-28(18)23)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)22-16-24(34)29(25(35)17-22)46-21-10-8-20(33)9-11-21;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/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t26-;16-/m11/s1
InChIKeySPUCGEGAHCLJKT-ZPKKMHLDSA-N
MW1201.26 g/mol
LogP6.28
Rot. Bonds22

About methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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 160903224) has the molecular formula C51H58F6N8O13S3 and a molecular weight of 1201.26 g/mol. Its IUPAC name is methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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 CID160903224
Molecular FormulaC51H58F6N8O13S3
Molecular Weight1201.26 g/mol
Exact Mass1200.32
IUPAC Namemethyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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)c1cc(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/C32H37F3N4O8S2.C19H21F3N4O5S/c1-18-15-27(19(2)23-12-13-32(3,4)47-28(18)23)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)22-16-24(34)29(25(35)17-22)46-21-10-8-20(33)9-11-21;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/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t26-;16-/m11/s1
InChIKeySPUCGEGAHCLJKT-ZPKKMHLDSA-N
XLogP6.28
TPSA321.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.26
LogP ≤ 56.28
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-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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 160903224) is methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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)c1cc(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-[(2,2,5,8-tetramethyl-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 SPUCGEGAHCLJKT-ZPKKMHLDSA-N. The full InChI is InChI=1S/C32H37F3N4O8S2.C19H21F3N4O5S/c1-18-15-27(19(2)23-12-13-32(3,4)47-28(18)23)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)22-16-24(34)29(25(35)17-22)46-21-10-8-20(33)9-11-21;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/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);4-7,9-10,16,26H,2-3,8H2,1H3,(H4,23,24,25)/t26-;16-/m11/s1.
What are the key properties of methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-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-[(2,2,5,8-tetramethyl-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 1201.26 g/mol, XLogP of 6.28, 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-[(2,2,5,8-tetramethyl-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 160903224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).