(2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C33H33NO9S2 — CID 157294951

About (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 157294951) has the molecular formula C33H33NO9S2 and a molecular weight of 651.76 g/mol. Its IUPAC name is (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 157294951
• Molecular Formula: C33H33NO9S2
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.16
• IUPAC Name: (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OCCCc1nc2c(o1)c(OC)cc1sc(C(=O)C[C@H](C)C(C)=O)cc12
• InChI: InChI=1S/C33H33NO9S2/c1-16(18(3)35)9-21(36)29-13-20-27(45-29)15-25(41-5)32-31(20)34-30(43-32)7-6-8-42-24-14-26-19(11-23(24)40-4)12-28(44-26)22(37)10-17(2)33(38)39/h11-17H,6-10H2,1-5H3,(H,38,39)/t16-,17-/m0/s1
• InChIKey: ZDGWQGLEEBGRKW-IRXDYDNUSA-N
• XLogP: 7.38
• TPSA: 142.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 157294951) is (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OCCCc1nc2c(o1)c(OC)cc1sc(C(=O)C[C@H](C)C(C)=O)cc12.

What is the InChIKey of (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is ZDGWQGLEEBGRKW-IRXDYDNUSA-N. The full InChI is InChI=1S/C33H33NO9S2/c1-16(18(3)35)9-21(36)29-13-20-27(45-29)15-25(41-5)32-31(20)34-30(43-32)7-6-8-42-24-14-26-19(11-23(24)40-4)12-28(44-26)22(37)10-17(2)33(38)39/h11-17H,6-10H2,1-5H3,(H,38,39)/t16-,17-/m0/s1.

What are the key properties of (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 651.76 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-methoxy-6-[3-[4-methoxy-7-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-e][1,3]benzoxazol-2-yl]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 157294951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).