cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate

C26H34N4O5 — CID 137282827

IUPACcyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
SMILESCOCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C26H34N4O5/c1-16-12-19(15-28-25(16)32)24-29-21-13-18(8-9-22(21)30(24)10-11-34-3)14-27-23(17(2)31)26(33)35-20-6-4-5-7-20/h8-9,12-13,15,17,20,23,27,31H,4-7,10-11,14H2,1-3H3,(H,28,32)/t17-,23?/m1/s1
InChIKeyCUIQUODWGFVPEN-LIXIDFRTSA-N
MW482.58 g/mol
LogP2.67
Rot. Bonds10

About cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate

cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 137282827) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
PubChem CID137282827
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Namecyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
SMILESCOCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C26H34N4O5/c1-16-12-19(15-28-25(16)32)24-29-21-13-18(8-9-22(21)30(24)10-11-34-3)14-27-23(17(2)31)26(33)35-20-6-4-5-7-20/h8-9,12-13,15,17,20,23,27,31H,4-7,10-11,14H2,1-3H3,(H,28,32)/t17-,23?/m1/s1
InChIKeyCUIQUODWGFVPEN-LIXIDFRTSA-N
XLogP2.67
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate?
The IUPAC name of cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate (CID 137282827) is cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate.
What is the SMILES notation for cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate?
The canonical SMILES for cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate is COCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21.
What is the InChIKey of cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate?
The InChIKey is CUIQUODWGFVPEN-LIXIDFRTSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-12-19(15-28-25(16)32)24-29-21-13-18(8-9-22(21)30(24)10-11-34-3)14-27-23(17(2)31)26(33)35-20-6-4-5-7-20/h8-9,12-13,15,17,20,23,27,31H,4-7,10-11,14H2,1-3H3,(H,28,32)/t17-,23?/m1/s1.
What are the key properties of cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate?
cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 482.58 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 137282827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).