N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide

C58H70N8O9 — CID 167275210

About N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide

N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide (PubChem CID 167275210) has the molecular formula C58H70N8O9 and a molecular weight of 1023.24 g/mol. Its IUPAC name is N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide
• PubChem CID: 167275210
• Molecular Formula: C58H70N8O9
• Molecular Weight: 1023.24 g/mol
• Exact Mass: 1022.53
• IUPAC Name: N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide
• SMILES: C=CC(=O)N1COCC1C(=O)N(c1ccc(C(C)(C)CC2CCCC(NC(=O)C(c3cccnc3)N(C(=O)C3COC(=O)N3C(=O)C=C)c3ccc(C(C)(C)C)cc3)C2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C58H70N8O9/c1-11-47(67)63-36-74-34-45(63)53(71)65(50(39-18-15-29-60-33-39)52(70)62-57(6,7)8)44-26-22-41(23-27-44)58(9,10)31-37-16-13-19-42(30-37)61-51(69)49(38-17-14-28-59-32-38)64(43-24-20-40(21-25-43)56(3,4)5)54(72)46-35-75-55(73)66(46)48(68)12-2/h11-12,14-15,17-18,20-29,32-33,37,42,45-46,49-50H,1-2,13,16,19,30-31,34-36H2,3-10H3,(H,61,69)(H,62,70)
• InChIKey: BOVKMLWETGBLNL-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 200.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.24
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide?

The IUPAC name of N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide (CID 167275210) is N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide is C=CC(=O)N1COCC1C(=O)N(c1ccc(C(C)(C)CC2CCCC(NC(=O)C(c3cccnc3)N(C(=O)C3COC(=O)N3C(=O)C=C)c3ccc(C(C)(C)C)cc3)C2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.

What is the InChIKey of N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide?

The InChIKey is BOVKMLWETGBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N8O9/c1-11-47(67)63-36-74-34-45(63)53(71)65(50(39-18-15-29-60-33-39)52(70)62-57(6,7)8)44-26-22-41(23-27-44)58(9,10)31-37-16-13-19-42(30-37)61-51(69)49(38-17-14-28-59-32-38)64(43-24-20-40(21-25-43)56(3,4)5)54(72)46-35-75-55(73)66(46)48(68)12-2/h11-12,14-15,17-18,20-29,32-33,37,42,45-46,49-50H,1-2,13,16,19,30-31,34-36H2,3-10H3,(H,61,69)(H,62,70).

What are the key properties of N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide?

N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide has a molecular weight of 1023.24 g/mol, XLogP of 7.78, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[4-[[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-(3-prop-2-enoyl-1,3-oxazolidine-4-carbonyl)amino]phenyl]-2-methylpropyl]cyclohexyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-2-oxo-3-prop-2-enoyl-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 167275210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).