2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C41H26F12N6O10 — CID 159396935

IUPAC2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESNCNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NCN3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(CN)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C41H26F12N6O10/c42-38(43,44)36(39(45,46)47,16-3-7-22(34(66)67)24(9-16)28(60)56-13-54)17-4-8-23(35(68)69)25(10-17)29(61)57-15-59-31(63)21-6-2-19(12-27(21)33(59)65)37(40(48,49)50,41(51,52)53)18-1-5-20-26(11-18)32(64)58(14-55)30(20)62/h1-12H,13-15,54-55H2,(H,56,60)(H,57,61)(H,66,67)(H,68,69)
InChIKeyBUMWUVPEOYBRIS-UHFFFAOYSA-N
MW990.67 g/mol
LogP5.05
Rot. Bonds12

About 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 159396935) has the molecular formula C41H26F12N6O10 and a molecular weight of 990.67 g/mol. Its IUPAC name is 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID159396935
Molecular FormulaC41H26F12N6O10
Molecular Weight990.67 g/mol
Exact Mass990.15
IUPAC Name2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESNCNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NCN3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(CN)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C41H26F12N6O10/c42-38(43,44)36(39(45,46)47,16-3-7-22(34(66)67)24(9-16)28(60)56-13-54)17-4-8-23(35(68)69)25(10-17)29(61)57-15-59-31(63)21-6-2-19(12-27(21)33(59)65)37(40(48,49)50,41(51,52)53)18-1-5-20-26(11-18)32(64)58(14-55)30(20)62/h1-12H,13-15,54-55H2,(H,56,60)(H,57,61)(H,66,67)(H,68,69)
InChIKeyBUMWUVPEOYBRIS-UHFFFAOYSA-N
XLogP5.05
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.67
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 159396935) is 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is NCNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)NCN3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(CN)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is BUMWUVPEOYBRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F12N6O10/c42-38(43,44)36(39(45,46)47,16-3-7-22(34(66)67)24(9-16)28(60)56-13-54)17-4-8-23(35(68)69)25(10-17)29(61)57-15-59-31(63)21-6-2-19(12-27(21)33(59)65)37(40(48,49)50,41(51,52)53)18-1-5-20-26(11-18)32(64)58(14-55)30(20)62/h1-12H,13-15,54-55H2,(H,56,60)(H,57,61)(H,66,67)(H,68,69).
What are the key properties of 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 990.67 g/mol, XLogP of 5.05, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylcarbamoyl)-4-[2-[3-[[5-[2-[2-(aminomethyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methylcarbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 159396935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).