tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

C45H51N3O6 — CID 59963840

About tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (PubChem CID 59963840) has the molecular formula C45H51N3O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-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-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
• PubChem CID: 59963840
• Molecular Formula: C45H51N3O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.38
• IUPAC Name: tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
• SMILES: COc1ccc(Cn2cc(C)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1C
• InChI: InChI=1S/C45H51N3O6/c1-28-22-33(17-21-38(28)53-9)27-48-26-29(2)30(3)40(42(48)51)47-41(50)37(46-39(49)25-32-14-18-34-12-10-11-13-35(34)23-32)24-31-15-19-36(20-16-31)45(7,8)43(52)54-44(4,5)6/h10-23,26,37H,24-25,27H2,1-9H3,(H,46,49)(H,47,50)/t37-/m1/s1
• InChIKey: MJZMTLNYUQABCX-DIPNUNPCSA-N
• XLogP: 7.51
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-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-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (CID 59963840) is tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-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-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-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-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is COc1ccc(Cn2cc(C)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1C.

What is the InChIKey of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

The InChIKey is MJZMTLNYUQABCX-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H51N3O6/c1-28-22-33(17-21-38(28)53-9)27-48-26-29(2)30(3)40(42(48)51)47-41(50)37(46-39(49)25-32-14-18-34-12-10-11-13-35(34)23-32)24-31-15-19-36(20-16-31)45(7,8)43(52)54-44(4,5)6/h10-23,26,37H,24-25,27H2,1-9H3,(H,46,49)(H,47,50)/t37-/m1/s1.

What are the key properties of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?

tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate has a molecular weight of 729.92 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 59963840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).