1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

C30H42N4O5 — CID 137313710

IUPAC1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
SMILESCOCC(C)OC(=O)[C@@H](NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C30H42N4O5/c1-19-13-23(16-32-28(19)35)27-33-24-14-22(7-8-25(24)34(27)17-21-9-11-38-12-10-21)15-31-26(30(3,4)5)29(36)39-20(2)18-37-6/h7-8,13-14,16,20-21,26,31H,9-12,15,17-18H2,1-6H3,(H,32,35)/t20?,26-/m1/s1
InChIKeyQORSJKPEUXINMJ-NBXNUCLWSA-N
MW538.69 g/mol
LogP4.21
Rot. Bonds10

About 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 137313710) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
PubChem CID137313710
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
SMILESCOCC(C)OC(=O)[C@@H](NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C30H42N4O5/c1-19-13-23(16-32-28(19)35)27-33-24-14-22(7-8-25(24)34(27)17-21-9-11-38-12-10-21)15-31-26(30(3,4)5)29(36)39-20(2)18-37-6/h7-8,13-14,16,20-21,26,31H,9-12,15,17-18H2,1-6H3,(H,32,35)/t20?,26-/m1/s1
InChIKeyQORSJKPEUXINMJ-NBXNUCLWSA-N
XLogP4.21
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The IUPAC name of 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (CID 137313710) is 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.
What is the SMILES notation for 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The canonical SMILES for 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is COCC(C)OC(=O)[C@@H](NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(C)(C)C.
What is the InChIKey of 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The InChIKey is QORSJKPEUXINMJ-NBXNUCLWSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-19-13-23(16-32-28(19)35)27-33-24-14-22(7-8-25(24)34(27)17-21-9-11-38-12-10-21)15-31-26(30(3,4)5)29(36)39-20(2)18-37-6/h7-8,13-14,16,20-21,26,31H,9-12,15,17-18H2,1-6H3,(H,32,35)/t20?,26-/m1/s1.
What are the key properties of 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 538.69 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 137313710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).