(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C30H27N3O4 — CID 23789512

About (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789512) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23789512
• Molecular Formula: C30H27N3O4
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.20
• IUPAC Name: (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: C#Cc1ccc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCc3ccc(CO)cc3)C2)cc1
• InChI: InChI=1S/C30H27N3O4/c1-2-20-11-13-23(14-12-20)24-15-27(30(35)31-17-28-32-25-5-3-4-6-26(25)33-28)37-29(16-24)36-19-22-9-7-21(18-34)8-10-22/h1,3-15,24,29,34H,16-19H2,(H,31,35)(H,32,33)/t24-,29+/m1/s1
• InChIKey: DHDIJYKXAABNNJ-GIGWZHCTSA-N
• XLogP: 4.28
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789512) is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is C#Cc1ccc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCc3ccc(CO)cc3)C2)cc1.

What is the InChIKey of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is DHDIJYKXAABNNJ-GIGWZHCTSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-2-20-11-13-23(14-12-20)24-15-27(30(35)31-17-28-32-25-5-3-4-6-26(25)33-28)37-29(16-24)36-19-22-9-7-21(18-34)8-10-22/h1,3-15,24,29,34H,16-19H2,(H,31,35)(H,32,33)/t24-,29+/m1/s1.

What are the key properties of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).