methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate

C43H47N3O7S — CID 159536196

About methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate

methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate (PubChem CID 159536196) has the molecular formula C43H47N3O7S and a molecular weight of 749.93 g/mol. Its IUPAC name is methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate.

Molecular Properties

• Compound Name: methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate
• PubChem CID: 159536196
• Molecular Formula: C43H47N3O7S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.31
• IUPAC Name: methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-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)c3sccc23)cc1
• InChI: InChI=1S/C43H47N3O7S/c1-29-19-21-44-38(24-29)46(42(50)53-43(2,3)4)22-9-12-39(48)45-27-34(47)25-33(26-40(49)51-5)31-13-15-32(16-14-31)35-17-18-37(41-36(35)20-23-54-41)52-28-30-10-7-6-8-11-30/h6-8,10-11,13-21,23-24,33H,9,12,22,25-28H2,1-5H3,(H,45,48)/t33-/m0/s1
• InChIKey: BCQFNPVXKQJPHJ-XIFFEERXSA-N
• XLogP: 8.79
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate?

The IUPAC name of methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate (CID 159536196) is methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate.

What is the SMILES notation for methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate?

The canonical SMILES for methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-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)c3sccc23)cc1.

What is the InChIKey of methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate?

The InChIKey is BCQFNPVXKQJPHJ-XIFFEERXSA-N. The full InChI is InChI=1S/C43H47N3O7S/c1-29-19-21-44-38(24-29)46(42(50)53-43(2,3)4)22-9-12-39(48)45-27-34(47)25-33(26-40(49)51-5)31-13-15-32(16-14-31)35-17-18-37(41-36(35)20-23-54-41)52-28-30-10-7-6-8-11-30/h6-8,10-11,13-21,23-24,33H,9,12,22,25-28H2,1-5H3,(H,45,48)/t33-/m0/s1.

What are the key properties of methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate?

methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate has a molecular weight of 749.93 g/mol, XLogP of 8.79, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate is sourced from PubChem (CID 159536196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).