[1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate

C43H66N8O9 — CID 169299610

About [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate

[1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 169299610) has the molecular formula C43H66N8O9 and a molecular weight of 839.05 g/mol. Its IUPAC name is [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate
• PubChem CID: 169299610
• Molecular Formula: C43H66N8O9
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.50
• IUPAC Name: [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate
• SMILES: CN1CCN(C(=O)C(OC(=O)C(C)(C)C)c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(C(=O)NCCCCCN4C(=O)CC(C(C)(C)C)C4=O)CCC3)cc2)CC1
• InChI: InChI=1S/C43H66N8O9/c1-41(2,3)30-27-32(52)51(35(30)54)22-10-8-9-20-45-37(56)43(18-12-19-43)38(57)48-31(13-11-21-46-40(44)59)34(53)47-29-16-14-28(15-17-29)33(60-39(58)42(4,5)6)36(55)50-25-23-49(7)24-26-50/h14-17,30-31,33H,8-13,18-27H2,1-7H3,(H,45,56)(H,47,53)(H,48,57)(H3,44,46,59)/t30?,31-,33?/m0/s1
• InChIKey: OFYRUPKYHCMTHH-YZCUVHHVSA-N
• XLogP: 2.84
• TPSA: 229.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate?

The IUPAC name of [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate (CID 169299610) is [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate is CN1CCN(C(=O)C(OC(=O)C(C)(C)C)c2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(C(=O)NCCCCCN4C(=O)CC(C(C)(C)C)C4=O)CCC3)cc2)CC1.

What is the InChIKey of [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate?

The InChIKey is OFYRUPKYHCMTHH-YZCUVHHVSA-N. The full InChI is InChI=1S/C43H66N8O9/c1-41(2,3)30-27-32(52)51(35(30)54)22-10-8-9-20-45-37(56)43(18-12-19-43)38(57)48-31(13-11-21-46-40(44)59)34(53)47-29-16-14-28(15-17-29)33(60-39(58)42(4,5)6)36(55)50-25-23-49(7)24-26-50/h14-17,30-31,33H,8-13,18-27H2,1-7H3,(H,45,56)(H,47,53)(H,48,57)(H3,44,46,59)/t30?,31-,33?/m0/s1.

What are the key properties of [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate?

[1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 839.05 g/mol, XLogP of 2.84, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 169299610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).