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Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide

C17H29N7O4 — CID 160909919

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
SMILESCN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C15H19N5O4.2CH5N/c1-17-14(23)9(7-12(16)21)18-13(22)8-20-11-6-4-3-5-10(11)19(2)15(20)24;2*1-2/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22);2*2H2,1H3/t9-;;/m0../s1
InChIKeySQQHDUHEQGUABL-WWPIYYJJSA-N
MW395.46 g/mol
LogP-2.40
Rot. Bonds6

About Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide

Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide (PubChem CID 160909919) has the molecular formula C17H29N7O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide.

Molecular Properties

Compound NameMethanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
PubChem CID160909919
Molecular FormulaC17H29N7O4
Molecular Weight395.46 g/mol
Exact Mass395.23
IUPAC Namemethanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
SMILESCN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C15H19N5O4.2CH5N/c1-17-14(23)9(7-12(16)21)18-13(22)8-20-11-6-4-3-5-10(11)19(2)15(20)24;2*1-2/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22);2*2H2,1H3/t9-;;/m0../s1
InChIKeySQQHDUHEQGUABL-WWPIYYJJSA-N
XLogP-2.40
TPSA180.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-2.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide?
The IUPAC name of Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide (CID 160909919) is methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide.
What is the SMILES notation for Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide?
The canonical SMILES for Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide is CN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide?
The InChIKey is SQQHDUHEQGUABL-WWPIYYJJSA-N. The full InChI is InChI=1S/C15H19N5O4.2CH5N/c1-17-14(23)9(7-12(16)21)18-13(22)8-20-11-6-4-3-5-10(11)19(2)15(20)24;2*1-2/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22);2*2H2,1H3/t9-;;/m0../s1.
What are the key properties of Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide?
Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide has a molecular weight of 395.46 g/mol, XLogP of -2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide is sourced from PubChem (CID 160909919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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