(2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide

C41H64N6O7 — CID 143357703

About (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide

(2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide (PubChem CID 143357703) has the molecular formula C41H64N6O7 and a molecular weight of 753.00 g/mol. Its IUPAC name is (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide
• PubChem CID: 143357703
• Molecular Formula: C41H64N6O7
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.48
• IUPAC Name: (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C(=C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C41H64N6O7/c1-9-19-42-37(52)35(50)29(21-26-14-13-15-26)43-36(51)34-28(25(2)3)18-20-46(34)38(53)33(27-16-11-10-12-17-27)45-39(54)44-30(40(4,5)6)24-47-31(48)22-41(7,8)23-32(47)49/h9,26-27,29-30,33-34H,1,10-24H2,2-8H3,(H,42,52)(H,43,51)(H2,44,45,54)/t29?,30-,33+,34+/m1/s1
• InChIKey: MZRQMNBEVLKYFV-DSFHYHBNSA-N
• XLogP: 4.31
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	4.31
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)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide (CID 143357703) is (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C(=C(C)C)CCN1C(=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)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide?

The InChIKey is MZRQMNBEVLKYFV-DSFHYHBNSA-N. The full InChI is InChI=1S/C41H64N6O7/c1-9-19-42-37(52)35(50)29(21-26-14-13-15-26)43-36(51)34-28(25(2)3)18-20-46(34)38(53)33(27-16-11-10-12-17-27)45-39(54)44-30(40(4,5)6)24-47-31(48)22-41(7,8)23-32(47)49/h9,26-27,29-30,33-34H,1,10-24H2,2-8H3,(H,42,52)(H,43,51)(H2,44,45,54)/t29?,30-,33+,34+/m1/s1.

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

(2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide has a molecular weight of 753.00 g/mol, XLogP of 4.31, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 143357703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).