(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine

C18H31N7O4 — CID 161154482

IUPAC(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
SMILESCCn1c(=O)n(CC(=O)N[C@@H](CC(N)=O)C(=O)NC)c2ccccc21.CN.CN
InChIInChI=1S/C16H21N5O4.2CH5N/c1-3-20-11-6-4-5-7-12(11)21(16(20)25)9-14(23)19-10(8-13(17)22)15(24)18-2;2*1-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,22)(H,18,24)(H,19,23);2*2H2,1H3/t10-;;/m0../s1
InChIKeyUPCOLAAODUMJAW-XRIOVQLTSA-N
MW409.49 g/mol
LogP-1.92
Rot. Bonds7

About (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine

(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine (PubChem CID 161154482) has the molecular formula C18H31N7O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine.

Molecular Properties

Compound Name(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
PubChem CID161154482
Molecular FormulaC18H31N7O4
Molecular Weight409.49 g/mol
Exact Mass409.24
IUPAC Name(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
SMILESCCn1c(=O)n(CC(=O)N[C@@H](CC(N)=O)C(=O)NC)c2ccccc21.CN.CN
InChIInChI=1S/C16H21N5O4.2CH5N/c1-3-20-11-6-4-5-7-12(11)21(16(20)25)9-14(23)19-10(8-13(17)22)15(24)18-2;2*1-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,22)(H,18,24)(H,19,23);2*2H2,1H3/t10-;;/m0../s1
InChIKeyUPCOLAAODUMJAW-XRIOVQLTSA-N
XLogP-1.92
TPSA180.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine with MolForge

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Related Compounds

methanamine;(2S)-N-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]butanediamide
CID 160909919
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 119360644
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 24564807
4-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 24609226
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 47060824
N-[1-(3-acetamidophenyl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 55585412
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 110882347
2-chloro-5-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55836005
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 51648188
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 51648189
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 24609224
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine?
The IUPAC name of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine (CID 161154482) is (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine.
What is the SMILES notation for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine?
The canonical SMILES for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine is CCn1c(=O)n(CC(=O)N[C@@H](CC(N)=O)C(=O)NC)c2ccccc21.CN.CN.
What is the InChIKey of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine?
The InChIKey is UPCOLAAODUMJAW-XRIOVQLTSA-N. The full InChI is InChI=1S/C16H21N5O4.2CH5N/c1-3-20-11-6-4-5-7-12(11)21(16(20)25)9-14(23)19-10(8-13(17)22)15(24)18-2;2*1-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,22)(H,18,24)(H,19,23);2*2H2,1H3/t10-;;/m0../s1.
What are the key properties of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine?
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine has a molecular weight of 409.49 g/mol, XLogP of -1.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine is sourced from PubChem (CID 161154482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).