(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C24H33N3O4 — CID 23875065

IUPAC(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCC2)[C@H]1CCCO
InChIInChI=1S/C24H33N3O4/c1-2-30-24-17(10-7-13-28)18(16-8-3-4-9-16)14-21(31-24)23(29)25-15-22-26-19-11-5-6-12-20(19)27-22/h5-6,11-12,14,16-18,24,28H,2-4,7-10,13,15H2,1H3,(H,25,29)(H,26,27)/t17-,18+,24+/m1/s1
InChIKeyCJHWUOGSKGSGGK-YTZAWJCFSA-N
MW427.55 g/mol
LogP3.65
Rot. Bonds9

About (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23875065) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23875065
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCC2)[C@H]1CCCO
InChIInChI=1S/C24H33N3O4/c1-2-30-24-17(10-7-13-28)18(16-8-3-4-9-16)14-21(31-24)23(29)25-15-22-26-19-11-5-6-12-20(19)27-22/h5-6,11-12,14,16-18,24,28H,2-4,7-10,13,15H2,1H3,(H,25,29)(H,26,27)/t17-,18+,24+/m1/s1
InChIKeyCJHWUOGSKGSGGK-YTZAWJCFSA-N
XLogP3.65
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23875065) is (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCC2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CJHWUOGSKGSGGK-YTZAWJCFSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-2-30-24-17(10-7-13-28)18(16-8-3-4-9-16)14-21(31-24)23(29)25-15-22-26-19-11-5-6-12-20(19)27-22/h5-6,11-12,14,16-18,24,28H,2-4,7-10,13,15H2,1H3,(H,25,29)(H,26,27)/t17-,18+,24+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23875065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).