[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C29H39F3N4O6 — CID 10817314

IUPAC[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESC#CCN(C(=O)c1ccc(C(N)=[NH2+])cc1)C(CCCC)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H38N4O4.C2HF3O2/c1-5-7-8-22(27(3,4)26(35)30-16-13-19(14-17-30)18-23(32)33)31(15-6-2)25(34)21-11-9-20(10-12-21)24(28)29;3-2(4,5)1(6)7/h2,9-12,19,22H,5,7-8,13-18H2,1,3-4H3,(H3,28,29)(H,32,33);(H,6,7)
InChIKeyXYLXHDPGCFINBP-UHFFFAOYSA-N
MW596.65 g/mol
LogP0.82
Rot. Bonds11

About [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 10817314) has the molecular formula C29H39F3N4O6 and a molecular weight of 596.65 g/mol. Its IUPAC name is [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
PubChem CID10817314
Molecular FormulaC29H39F3N4O6
Molecular Weight596.65 g/mol
Exact Mass596.28
IUPAC Name[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESC#CCN(C(=O)c1ccc(C(N)=[NH2+])cc1)C(CCCC)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H38N4O4.C2HF3O2/c1-5-7-8-22(27(3,4)26(35)30-16-13-19(14-17-30)18-23(32)33)31(15-6-2)25(34)21-11-9-20(10-12-21)24(28)29;3-2(4,5)1(6)7/h2,9-12,19,22H,5,7-8,13-18H2,1,3-4H3,(H3,28,29)(H,32,33);(H,6,7)
InChIKeyXYLXHDPGCFINBP-UHFFFAOYSA-N
XLogP0.82
TPSA169.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 10817314) is [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is C#CCN(C(=O)c1ccc(C(N)=[NH2+])cc1)C(CCCC)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The InChIKey is XYLXHDPGCFINBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4.C2HF3O2/c1-5-7-8-22(27(3,4)26(35)30-16-13-19(14-17-30)18-23(32)33)31(15-6-2)25(34)21-11-9-20(10-12-21)24(28)29;3-2(4,5)1(6)7/h2,9-12,19,22H,5,7-8,13-18H2,1,3-4H3,(H3,28,29)(H,32,33);(H,6,7).
What are the key properties of [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 596.65 g/mol, XLogP of 0.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]-prop-2-ynylcarbamoyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10817314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).