oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

C42H51N5O8 — CID 70879915

About oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 70879915) has the molecular formula C42H51N5O8 and a molecular weight of 753.90 g/mol. Its IUPAC name is oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• PubChem CID: 70879915
• Molecular Formula: C42H51N5O8
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.37
• IUPAC Name: oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OC1CCOC1)C(C)(C)C
• InChI: InChI=1S/C42H51N5O8/c1-42(2,3)38(45-40(50)52-4)39(49)44-36(24-29-15-19-33(20-16-29)54-27-31-10-6-5-7-11-31)37(48)26-47(46-41(51)55-34-21-23-53-28-34)25-30-13-17-32(18-14-30)35-12-8-9-22-43-35/h5-20,22,34,36-38,48H,21,23-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)
• InChIKey: SBJWGPGLIXZYGK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The IUPAC name of oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (CID 70879915) is oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)OC1CCOC1)C(C)(C)C.

What is the InChIKey of oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The InChIKey is SBJWGPGLIXZYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O8/c1-42(2,3)38(45-40(50)52-4)39(49)44-36(24-29-15-19-33(20-16-29)54-27-31-10-6-5-7-11-31)37(48)26-47(46-41(51)55-34-21-23-53-28-34)25-30-13-17-32(18-14-30)35-12-8-9-22-43-35/h5-20,22,34,36-38,48H,21,23-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51).

What are the key properties of oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 753.90 g/mol, XLogP of 5.42, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 70879915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).