3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

C30H33N3O8S2 — CID 19255902

About 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (PubChem CID 19255902) has the molecular formula C30H33N3O8S2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
• PubChem CID: 19255902
• Molecular Formula: C30H33N3O8S2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.17
• IUPAC Name: 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
• SMILES: CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C30H33N3O8S2/c1-13(2)23(29(37)38)33-27(35)21-15-11-16(22(21)28(33)36)24-20(15)19(25-26(42-24)31-30(39)43-25)14-5-3-4-6-17(14)41-12-18(34)32-7-9-40-10-8-32/h3-6,13,15-16,19-24H,7-12H2,1-2H3,(H,31,39)(H,37,38)
• InChIKey: VCGHNQLXOQSSLG-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 146.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The IUPAC name of 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (CID 19255902) is 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The canonical SMILES for 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)N2CCOCC2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The InChIKey is VCGHNQLXOQSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8S2/c1-13(2)23(29(37)38)33-27(35)21-15-11-16(22(21)28(33)36)24-20(15)19(25-26(42-24)31-30(39)43-25)14-5-3-4-6-17(14)41-12-18(34)32-7-9-40-10-8-32/h3-6,13,15-16,19-24H,7-12H2,1-2H3,(H,31,39)(H,37,38).

What are the key properties of 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid has a molecular weight of 627.74 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is sourced from PubChem (CID 19255902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).