2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

C47H46F27N7O27 — CID 45278144

IUPAC2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)C(=O)COCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H46F27N7O27/c48-39(49,50)36(40(51,52)53,41(54,55)56)106-17-35(18-107-37(42(57,58)59,43(60,61)62)44(63,64)65,19-108-38(45(66,67)68,46(69,70)71)47(72,73)74)16-105-15-26(88)77(5-20(82)75(1-22(84)78(7-27(89)90)8-28(91)92)2-23(85)79(9-29(93)94)10-30(95)96)6-21(83)76(3-24(86)80(11-31(97)98)12-32(99)100)4-25(87)81(13-33(101)102)14-34(103)104/h1-19H2,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
InChIKeyHPBHYSGNARFWJW-UHFFFAOYSA-N
MW1653.85 g/mol
LogP0.79
Rot. Bonds41

About 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 45278144) has the molecular formula C47H46F27N7O27 and a molecular weight of 1653.85 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID45278144
Molecular FormulaC47H46F27N7O27
Molecular Weight1653.85 g/mol
Exact Mass1653.20
IUPAC Name2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)C(=O)COCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H46F27N7O27/c48-39(49,50)36(40(51,52)53,41(54,55)56)106-17-35(18-107-37(42(57,58)59,43(60,61)62)44(63,64)65,19-108-38(45(66,67)68,46(69,70)71)47(72,73)74)16-105-15-26(88)77(5-20(82)75(1-22(84)78(7-27(89)90)8-28(91)92)2-23(85)79(9-29(93)94)10-30(95)96)6-21(83)76(3-24(86)80(11-31(97)98)12-32(99)100)4-25(87)81(13-33(101)102)14-34(103)104/h1-19H2,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
InChIKeyHPBHYSGNARFWJW-UHFFFAOYSA-N
XLogP0.79
TPSA477.49 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.85
LogP ≤ 50.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (CID 45278144) is 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)CN(CC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)C(=O)COCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is HPBHYSGNARFWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F27N7O27/c48-39(49,50)36(40(51,52)53,41(54,55)56)106-17-35(18-107-37(42(57,58)59,43(60,61)62)44(63,64)65,19-108-38(45(66,67)68,46(69,70)71)47(72,73)74)16-105-15-26(88)77(5-20(82)75(1-22(84)78(7-27(89)90)8-28(91)92)2-23(85)79(9-29(93)94)10-30(95)96)6-21(83)76(3-24(86)80(11-31(97)98)12-32(99)100)4-25(87)81(13-33(101)102)14-34(103)104/h1-19H2,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104).
What are the key properties of 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1653.85 g/mol, XLogP of 0.79, 41 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]acetyl]amino]acetyl]-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 45278144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).