(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H37F6N5O6 — CID 171930187

IUPAC(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CCCCC[C@H](NC(=O)[C@H]1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O2.2C2HF3O2/c1-28-25(33)11-5-3-4-10-23(31-27(34)22-14-15-32(2)18-22)26-29-17-24(30-26)21-13-12-19-8-6-7-9-20(19)16-21;2*3-2(4,5)1(6)7/h6-9,12-13,16-17,22-23H,3-5,10-11,14-15,18H2,1-2H3,(H,28,33)(H,29,30)(H,31,34);2*(H,6,7)/t22-,23-;;/m0../s1
InChIKeyJKPNADMRTQLMBO-YPSJUKSRSA-N
MW689.65 g/mol
LogP5.30
Rot. Bonds10

About (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171930187) has the molecular formula C31H37F6N5O6 and a molecular weight of 689.65 g/mol. Its IUPAC name is (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171930187
Molecular FormulaC31H37F6N5O6
Molecular Weight689.65 g/mol
Exact Mass689.26
IUPAC Name(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CCCCC[C@H](NC(=O)[C@H]1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O2.2C2HF3O2/c1-28-25(33)11-5-3-4-10-23(31-27(34)22-14-15-32(2)18-22)26-29-17-24(30-26)21-13-12-19-8-6-7-9-20(19)16-21;2*3-2(4,5)1(6)7/h6-9,12-13,16-17,22-23H,3-5,10-11,14-15,18H2,1-2H3,(H,28,33)(H,29,30)(H,31,34);2*(H,6,7)/t22-,23-;;/m0../s1
InChIKeyJKPNADMRTQLMBO-YPSJUKSRSA-N
XLogP5.30
TPSA164.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171930187) is (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CCCCC[C@H](NC(=O)[C@H]1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JKPNADMRTQLMBO-YPSJUKSRSA-N. The full InChI is InChI=1S/C27H35N5O2.2C2HF3O2/c1-28-25(33)11-5-3-4-10-23(31-27(34)22-14-15-32(2)18-22)26-29-17-24(30-26)21-13-12-19-8-6-7-9-20(19)16-21;2*3-2(4,5)1(6)7/h6-9,12-13,16-17,22-23H,3-5,10-11,14-15,18H2,1-2H3,(H,28,33)(H,29,30)(H,31,34);2*(H,6,7)/t22-,23-;;/m0../s1.
What are the key properties of (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.65 g/mol, XLogP of 5.30, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171930187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).