7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C50H58N10O9S — CID 155783480

About 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155783480) has the molecular formula C50H58N10O9S and a molecular weight of 975.14 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 155783480
• Molecular Formula: C50H58N10O9S
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.41
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CC(=O)CCC(=O)CCC(=O)CCC(=O)CCSc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C50H58N10O9S/c1-56(2)49(69)41-26-31-28-52-50(55-46(31)60(41)32-6-3-4-7-32)53-43-18-10-33(29-51-43)57-21-23-58(24-22-57)45(66)27-37(64)16-15-35(62)12-11-34(61)13-14-36(63)20-25-70-42-9-5-8-38-39(42)30-59(48(38)68)40-17-19-44(65)54-47(40)67/h5,8-10,18,26,28-29,32,40H,3-4,6-7,11-17,19-25,27,30H2,1-2H3,(H,54,65,67)(H,51,52,53,55)
• InChIKey: GSKGEYNYWKEBII-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 234.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 155783480) is 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CC(=O)CCC(=O)CCC(=O)CCC(=O)CCSc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is GSKGEYNYWKEBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N10O9S/c1-56(2)49(69)41-26-31-28-52-50(55-46(31)60(41)32-6-3-4-7-32)53-43-18-10-33(29-51-43)57-21-23-58(24-22-57)45(66)27-37(64)16-15-35(62)12-11-34(61)13-14-36(63)20-25-70-42-9-5-8-38-39(42)30-59(48(38)68)40-17-19-44(65)54-47(40)67/h5,8-10,18,26,28-29,32,40H,3-4,6-7,11-17,19-25,27,30H2,1-2H3,(H,54,65,67)(H,51,52,53,55).

What are the key properties of 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 975.14 g/mol, XLogP of 4.99, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[14-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]-3,6,9,12-tetraoxotetradecanoyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155783480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).