methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate

C42H51N3O7 — CID 161357195

About methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate

methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate (PubChem CID 161357195) has the molecular formula C42H51N3O7 and a molecular weight of 709.88 g/mol. Its IUPAC name is methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate.

Molecular Properties

• Compound Name: methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate
• PubChem CID: 161357195
• Molecular Formula: C42H51N3O7
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.37
• IUPAC Name: methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1
• InChI: InChI=1S/C42H51N3O7/c1-27(2)23-35(44-39(48)13-10-22-45(41(50)52-42(4,5)6)38-24-28(3)20-21-43-38)37(47)25-31(26-40(49)51-7)29-14-16-30(17-15-29)32-18-19-36(46)34-12-9-8-11-33(32)34/h8-9,11-12,14-21,24,27,31,35,46H,10,13,22-23,25-26H2,1-7H3,(H,44,48)/t31-,35-/m0/s1
• InChIKey: BPUURKBDROQHGG-ZJJOJAIXSA-N
• XLogP: 8.27
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate?

The IUPAC name of methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate (CID 161357195) is methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate.

What is the SMILES notation for methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate?

The canonical SMILES for methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate is COC(=O)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.

What is the InChIKey of methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate?

The InChIKey is BPUURKBDROQHGG-ZJJOJAIXSA-N. The full InChI is InChI=1S/C42H51N3O7/c1-27(2)23-35(44-39(48)13-10-22-45(41(50)52-42(4,5)6)38-24-28(3)20-21-43-38)37(47)25-31(26-40(49)51-7)29-14-16-30(17-15-29)32-18-19-36(46)34-12-9-8-11-33(32)34/h8-9,11-12,14-21,24,27,31,35,46H,10,13,22-23,25-26H2,1-7H3,(H,44,48)/t31-,35-/m0/s1.

What are the key properties of methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate?

methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate has a molecular weight of 709.88 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate is sourced from PubChem (CID 161357195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).