3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide

C41H47N5O3 — CID 90254846

About 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide

3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide (PubChem CID 90254846) has the molecular formula C41H47N5O3 and a molecular weight of 657.86 g/mol. Its IUPAC name is 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide
• PubChem CID: 90254846
• Molecular Formula: C41H47N5O3
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.37
• IUPAC Name: 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide
• SMILES: CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc3ncn(Cc4ccccc4)c3c1)CC1(CCC1)O2
• InChI: InChI=1S/C41H47N5O3/c1-40(2,3)22-30-19-32-35(23-41(17-10-18-41)49-39(32)43-24-30)42-25-37(47)34(20-28-11-6-4-7-12-28)45-38(48)31-15-16-33-36(21-31)46(27-44-33)26-29-13-8-5-9-14-29/h4-9,11-16,19,21,24,27,34-35,37,42,47H,10,17-18,20,22-23,25-26H2,1-3H3,(H,45,48)/t34-,35-,37-/m0/s1
• InChIKey: PCQPLIINHSPWNS-IWQNTTPNSA-N
• XLogP: 6.81
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide?

The IUPAC name of 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide (CID 90254846) is 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide?

The canonical SMILES for 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc3ncn(Cc4ccccc4)c3c1)CC1(CCC1)O2.

What is the InChIKey of 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide?

The InChIKey is PCQPLIINHSPWNS-IWQNTTPNSA-N. The full InChI is InChI=1S/C41H47N5O3/c1-40(2,3)22-30-19-32-35(23-41(17-10-18-41)49-39(32)43-24-30)42-25-37(47)34(20-28-11-6-4-7-12-28)45-38(48)31-15-16-33-36(21-31)46(27-44-33)26-29-13-8-5-9-14-29/h4-9,11-16,19,21,24,27,34-35,37,42,47H,10,17-18,20,22-23,25-26H2,1-3H3,(H,45,48)/t34-,35-,37-/m0/s1.

What are the key properties of 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide?

3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 657.86 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 90254846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).