N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C24H30N4O5 — CID 40790316

IUPACN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C24H30N4O5/c1-14(2)10-18(23-27-16-8-6-7-9-17(16)28-23)26-21(29)13-25-24(30)15-11-19(31-3)22(33-5)20(12-15)32-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t18-/m1/s1
InChIKeyQYIATLDOHGGKOQ-GOSISDBHSA-N
MW454.53 g/mol
LogP3.22
Rot. Bonds10

About N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 40790316) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID40790316
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C24H30N4O5/c1-14(2)10-18(23-27-16-8-6-7-9-17(16)28-23)26-21(29)13-25-24(30)15-11-19(31-3)22(33-5)20(12-15)32-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t18-/m1/s1
InChIKeyQYIATLDOHGGKOQ-GOSISDBHSA-N
XLogP3.22
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 40790316) is N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QYIATLDOHGGKOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-14(2)10-18(23-27-16-8-6-7-9-17(16)28-23)26-21(29)13-25-24(30)15-11-19(31-3)22(33-5)20(12-15)32-4/h6-9,11-12,14,18H,10,13H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t18-/m1/s1.
What are the key properties of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 454.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40790316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).