2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid

C28H34F3N9O4 — CID 176736603

IUPAC2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(C(F)(F)F)cc(n1)C2
InChIInChI=1S/C28H34F3N9O4/c29-28(30,31)20-12-22-16-37-6-10-38(18-26(41)42)8-4-36(5-9-39(11-7-37)19-27(43)44)15-21-2-1-3-24(34-21)25-14-32-35-40(25)17-23(13-20)33-22/h1-3,12-14H,4-11,15-19H2,(H,41,42)(H,43,44)
InChIKeyJOSOGUQQYQBCSU-UHFFFAOYSA-N
MW617.63 g/mol
LogP1.21
Rot. Bonds4

About 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid

2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid (PubChem CID 176736603) has the molecular formula C28H34F3N9O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid.

Molecular Properties

Compound Name2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
PubChem CID176736603
Molecular FormulaC28H34F3N9O4
Molecular Weight617.63 g/mol
Exact Mass617.27
IUPAC Name2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(C(F)(F)F)cc(n1)C2
InChIInChI=1S/C28H34F3N9O4/c29-28(30,31)20-12-22-16-37-6-10-38(18-26(41)42)8-4-36(5-9-39(11-7-37)19-27(43)44)15-21-2-1-3-24(34-21)25-14-32-35-40(25)17-23(13-20)33-22/h1-3,12-14H,4-11,15-19H2,(H,41,42)(H,43,44)
InChIKeyJOSOGUQQYQBCSU-UHFFFAOYSA-N
XLogP1.21
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid with MolForge

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Related Compounds

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
CID 176736688
2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
CID 176736610
2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
CID 176736772
(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium
CID 176736669
2-[9-(2-aminopropan-2-yl)-28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;lutetium
CID 176736657
2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
CID 176736675
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162536618

Frequently Asked Questions

What is the IUPAC name of 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?
The IUPAC name of 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid (CID 176736603) is 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid.
What is the SMILES notation for 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?
The canonical SMILES for 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid is O=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(C(F)(F)F)cc(n1)C2.
What is the InChIKey of 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?
The InChIKey is JOSOGUQQYQBCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N9O4/c29-28(30,31)20-12-22-16-37-6-10-38(18-26(41)42)8-4-36(5-9-39(11-7-37)19-27(43)44)15-21-2-1-3-24(34-21)25-14-32-35-40(25)17-23(13-20)33-22/h1-3,12-14H,4-11,15-19H2,(H,41,42)(H,43,44).
What are the key properties of 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?
2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid has a molecular weight of 617.63 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid is sourced from PubChem (CID 176736603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).