(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide

C42H66N6O7 — CID 143357772

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 143357772) has the molecular formula C42H66N6O7 and a molecular weight of 767.02 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide
• PubChem CID: 143357772
• Molecular Formula: C42H66N6O7
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.50
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CC(=C(C)C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C42H66N6O7/c1-10-18-43-38(53)36(51)30(19-27-16-17-27)44-37(52)31-20-29(26(4)25(2)3)23-47(31)39(54)35(28-14-12-11-13-15-28)46-40(55)45-32(41(5,6)7)24-48-33(49)21-42(8,9)22-34(48)50/h10,25,27-28,30-32,35H,1,11-24H2,2-9H3,(H,43,53)(H,44,52)(H2,45,46,55)/t30?,31-,32+,35-/m0/s1
• InChIKey: WAZLXXSUWVJCJT-QGQXJOISSA-N
• XLogP: 4.55
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide (CID 143357772) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CC(=C(C)C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide?

The InChIKey is WAZLXXSUWVJCJT-QGQXJOISSA-N. The full InChI is InChI=1S/C42H66N6O7/c1-10-18-43-38(53)36(51)30(19-27-16-17-27)44-37(52)31-20-29(26(4)25(2)3)23-47(31)39(54)35(28-14-12-11-13-15-28)46-40(55)45-32(41(5,6)7)24-48-33(49)21-42(8,9)22-34(48)50/h10,25,27-28,30-32,35H,1,11-24H2,2-9H3,(H,43,53)(H,44,52)(H2,45,46,55)/t30?,31-,32+,35-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 767.02 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-(3-methylbutan-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143357772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).