[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate

C27H30F13N3O8S — CID 99710715

IUPAC[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](C)OC(=O)Nc1cc(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C
InChIInChI=1S/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)/t16-/m1/s1
InChIKeySZKQXLQBQOMQBW-MRXNPFEDSA-N
MW803.59 g/mol
LogP7.34
Rot. Bonds17

About [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate

[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 99710715) has the molecular formula C27H30F13N3O8S and a molecular weight of 803.59 g/mol. Its IUPAC name is [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID99710715
Molecular FormulaC27H30F13N3O8S
Molecular Weight803.59 g/mol
Exact Mass803.15
IUPAC Name[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](C)OC(=O)Nc1cc(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C
InChIInChI=1S/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)/t16-/m1/s1
InChIKeySZKQXLQBQOMQBW-MRXNPFEDSA-N
XLogP7.34
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.59
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate (CID 99710715) is [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](C)OC(=O)Nc1cc(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C.
What is the InChIKey of [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is SZKQXLQBQOMQBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)/t16-/m1/s1.
What are the key properties of [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?
[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 803.59 g/mol, XLogP of 7.34, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 99710715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).