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

C27H35N5O2 — CID 118453130

IUPAC1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C27H35N5O2/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/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)/t22?,23-/m0/s1
InChIKeyJZQLZONYLZXVRN-WCSIJFPASA-N
MW461.61 g/mol
LogP4.04
Rot. Bonds10

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

1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide (PubChem CID 118453130) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
PubChem CID118453130
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C27H35N5O2/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/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)/t22?,23-/m0/s1
InChIKeyJZQLZONYLZXVRN-WCSIJFPASA-N
XLogP4.04
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide (CID 118453130) is 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide?
The InChIKey is JZQLZONYLZXVRN-WCSIJFPASA-N. The full InChI is InChI=1S/C27H35N5O2/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/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)/t22?,23-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide?
1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118453130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).