ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate

C31H44N5O8PS — CID 155643578

About ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate

ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate (PubChem CID 155643578) has the molecular formula C31H44N5O8PS and a molecular weight of 677.76 g/mol. Its IUPAC name is ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate
• PubChem CID: 155643578
• Molecular Formula: C31H44N5O8PS
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.26
• IUPAC Name: ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate
• SMILES: Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C2=O)C3)cc1N(C)C
• InChI: InChI=1S/C31H44N5O8PS/c1-19-10-11-21(15-24(19)34(8)9)33-29(40)32-16-22-14-20-17-35(28(39)26(20)46-22)23-12-13-25(37)36(27(23)38)18-42-45(41,43-30(2,3)4)44-31(5,6)7/h10-11,14-15,23H,12-13,16-18H2,1-9H3,(H2,32,33,40)
• InChIKey: CJJUWLCXMPIVIE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate?

The IUPAC name of ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate (CID 155643578) is ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate.

What is the SMILES notation for ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate is Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C2=O)C3)cc1N(C)C.

What is the InChIKey of ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate?

The InChIKey is CJJUWLCXMPIVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N5O8PS/c1-19-10-11-21(15-24(19)34(8)9)33-29(40)32-16-22-14-20-17-35(28(39)26(20)46-22)23-12-13-25(37)36(27(23)38)18-42-45(41,43-30(2,3)4)44-31(5,6)7/h10-11,14-15,23H,12-13,16-18H2,1-9H3,(H2,32,33,40).

What are the key properties of ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate?

ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate has a molecular weight of 677.76 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate is sourced from PubChem (CID 155643578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).