tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

C46H50N4O7 — CID 59963843

About tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (PubChem CID 59963843) has the molecular formula C46H50N4O7 and a molecular weight of 770.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
• PubChem CID: 59963843
• Molecular Formula: C46H50N4O7
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.37
• IUPAC Name: tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
• SMILES: COc1ccc(Cn2cc(/C=C/C(N)=O)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1
• InChI: InChI=1S/C46H50N4O7/c1-29-35(18-23-39(47)51)28-50(27-31-15-21-37(56-7)22-16-31)43(54)41(29)49-42(53)38(48-40(52)26-32-12-17-33-10-8-9-11-34(33)24-32)25-30-13-19-36(20-14-30)46(5,6)44(55)57-45(2,3)4/h8-24,28,38H,25-27H2,1-7H3,(H2,47,51)(H,48,52)(H,49,53)/b23-18+/t38-/m1/s1
• InChIKey: IQIIZYZVKXQULO-UACRELSJSA-N
• XLogP: 6.39
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (CID 59963843) is tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is COc1ccc(Cn2cc(/C=C/C(N)=O)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1.

What is the InChIKey of tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

The InChIKey is IQIIZYZVKXQULO-UACRELSJSA-N. The full InChI is InChI=1S/C46H50N4O7/c1-29-35(18-23-39(47)51)28-50(27-31-15-21-37(56-7)22-16-31)43(54)41(29)49-42(53)38(48-40(52)26-32-12-17-33-10-8-9-11-34(33)24-32)25-30-13-19-36(20-14-30)46(5,6)44(55)57-45(2,3)4/h8-24,28,38H,25-27H2,1-7H3,(H2,47,51)(H,48,52)(H,49,53)/b23-18+/t38-/m1/s1.

What are the key properties of tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate has a molecular weight of 770.93 g/mol, XLogP of 6.39, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 59963843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).