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

C64H74F6N8O16S4 — CID 159444419

IUPAC(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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-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)c1cc2c(c(C)c1C)OC(C)(C)CC2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/2C32H37F3N4O8S2/c1-18-19(2)28-20(12-13-32(3,4)47-28)15-27(18)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)23-16-24(34)29(25(35)17-23)46-22-10-8-21(33)9-11-22;1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t2*26-/m11/s1
InChIKeyLSOWOGWXTGASOX-YUPNRWLYSA-N
MW1453.59 g/mol
LogP9.24
Rot. Bonds24

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

(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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (PubChem CID 159444419) has the molecular formula C64H74F6N8O16S4 and a molecular weight of 1453.59 g/mol. Its IUPAC name is (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name(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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate
PubChem CID159444419
Molecular FormulaC64H74F6N8O16S4
Molecular Weight1453.59 g/mol
Exact Mass1452.40
IUPAC Name(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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-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)c1cc2c(c(C)c1C)OC(C)(C)CC2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/2C32H37F3N4O8S2/c1-18-19(2)28-20(12-13-32(3,4)47-28)15-27(18)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)23-16-24(34)29(25(35)17-23)46-22-10-8-21(33)9-11-22;1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t2*26-/m11/s1
InChIKeyLSOWOGWXTGASOX-YUPNRWLYSA-N
XLogP9.24
TPSA361.96 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.59
LogP ≤ 59.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-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 (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The IUPAC name of (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate (CID 159444419) is (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-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)c1cc2c(c(C)c1C)OC(C)(C)CC2)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
The InChIKey is LSOWOGWXTGASOX-YUPNRWLYSA-N. The full InChI is InChI=1S/2C32H37F3N4O8S2/c1-18-19(2)28-20(12-13-32(3,4)47-28)15-27(18)49(43,44)39-31(36)37-14-6-7-26(30(40)45-5)38-48(41,42)23-16-24(34)29(25(35)17-23)46-22-10-8-21(33)9-11-22;1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-17,26,38H,6-7,12-14H2,1-5H3,(H3,36,37,39);8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t2*26-/m11/s1.
What are the key properties of (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate?
(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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate has a molecular weight of 1453.59 g/mol, XLogP of 9.24, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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]pentanoic acid;methyl (2R)-5-[[amino-[(2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 159444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).