methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate

C45H49N3O7 — CID 158017588

About methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate

methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate (PubChem CID 158017588) has the molecular formula C45H49N3O7 and a molecular weight of 743.90 g/mol. Its IUPAC name is methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate.

Molecular Properties

• Compound Name: methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate
• PubChem CID: 158017588
• Molecular Formula: C45H49N3O7
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.36
• IUPAC Name: methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate
• SMILES: COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCc3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C45H49N3O7/c1-31-23-24-46-41(26-31)48(44(52)55-45(2,3)4)25-11-16-42(50)47-29-36(49)27-35(28-43(51)53-5)33-17-19-34(20-18-33)37-21-22-40(39-15-10-9-14-38(37)39)54-30-32-12-7-6-8-13-32/h6-10,12-15,17-24,26,35H,11,16,25,27-30H2,1-5H3,(H,47,50)/t35-/m1/s1
• InChIKey: DCZXTJZXOCVQLO-PGUFJCEWSA-N
• XLogP: 8.73
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate?

The IUPAC name of methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate (CID 158017588) is methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate.

What is the SMILES notation for methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate?

The canonical SMILES for methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate is COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCc3ccccc3)c3ccccc23)cc1.

What is the InChIKey of methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate?

The InChIKey is DCZXTJZXOCVQLO-PGUFJCEWSA-N. The full InChI is InChI=1S/C45H49N3O7/c1-31-23-24-46-41(26-31)48(44(52)55-45(2,3)4)25-11-16-42(50)47-29-36(49)27-35(28-43(51)53-5)33-17-19-34(20-18-33)37-21-22-40(39-15-10-9-14-38(37)39)54-30-32-12-7-6-8-13-32/h6-10,12-15,17-24,26,35H,11,16,25,27-30H2,1-5H3,(H,47,50)/t35-/m1/s1.

What are the key properties of methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate?

methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate has a molecular weight of 743.90 g/mol, XLogP of 8.73, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate is sourced from PubChem (CID 158017588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).