2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C48H41F36N5O8 — CID 23391037

IUPAC2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1)CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C48H41F36N5O8/c49-37(50,51)33(38(52,53)54,39(55,56)57)11-22-5-23(12-34(40(58,59)60,41(61,62)63)42(64,65)66)8-26(7-22)15-85-28(90)17-88(20-31(94)95)3-1-87(19-30(92)93)2-4-89(21-32(96)97)18-29(91)86-16-27-9-24(13-35(43(67,68)69,44(70,71)72)45(73,74)75)6-25(10-27)14-36(46(76,77)78,47(79,80)81)48(82,83)84/h5-10H,1-4,11-21H2,(H,85,90)(H,86,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyBAGNAOBLIMBVMX-UHFFFAOYSA-N
MW1499.81 g/mol
LogP12.64
Rot. Bonds28

About 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 23391037) has the molecular formula C48H41F36N5O8 and a molecular weight of 1499.81 g/mol. Its IUPAC name is 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID23391037
Molecular FormulaC48H41F36N5O8
Molecular Weight1499.81 g/mol
Exact Mass1499.24
IUPAC Name2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1)CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C48H41F36N5O8/c49-37(50,51)33(38(52,53)54,39(55,56)57)11-22-5-23(12-34(40(58,59)60,41(61,62)63)42(64,65)66)8-26(7-22)15-85-28(90)17-88(20-31(94)95)3-1-87(19-30(92)93)2-4-89(21-32(96)97)18-29(91)86-16-27-9-24(13-35(43(67,68)69,44(70,71)72)45(73,74)75)6-25(10-27)14-36(46(76,77)78,47(79,80)81)48(82,83)84/h5-10H,1-4,11-21H2,(H,85,90)(H,86,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyBAGNAOBLIMBVMX-UHFFFAOYSA-N
XLogP12.64
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.81
LogP ≤ 512.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 23391037) is 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1)CCN(CC(=O)O)CC(=O)NCc1cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is BAGNAOBLIMBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F36N5O8/c49-37(50,51)33(38(52,53)54,39(55,56)57)11-22-5-23(12-34(40(58,59)60,41(61,62)63)42(64,65)66)8-26(7-22)15-85-28(90)17-88(20-31(94)95)3-1-87(19-30(92)93)2-4-89(21-32(96)97)18-29(91)86-16-27-9-24(13-35(43(67,68)69,44(70,71)72)45(73,74)75)6-25(10-27)14-36(46(76,77)78,47(79,80)81)48(82,83)84/h5-10H,1-4,11-21H2,(H,85,90)(H,86,91)(H,92,93)(H,94,95)(H,96,97).
What are the key properties of 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1499.81 g/mol, XLogP of 12.64, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[[2-[[3,5-bis[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]phenyl]methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 23391037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).