(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

C41H66N6O7 — CID 143314858

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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 143314858) has the molecular formula C41H66N6O7 and a molecular weight of 755.01 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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• PubChem CID: 143314858
• Molecular Formula: C41H66N6O7
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.50
• 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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC(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/C41H66N6O7/c1-10-12-18-29(35(50)37(52)42-19-11-2)43-36(51)30-21-27(20-26(3)4)24-46(30)38(53)34(28-16-14-13-15-17-28)45-39(54)44-31(40(5,6)7)25-47-32(48)22-41(8,9)23-33(47)49/h11,20,27-31,34H,2,10,12-19,21-25H2,1,3-9H3,(H,42,52)(H,43,51)(H2,44,45,54)/t27?,29?,30-,31+,34-/m0/s1
• InChIKey: RDKZGVCKVLAOCC-UANUMCGDSA-N
• XLogP: 4.55
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.01
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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (CID 143314858) 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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC(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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The InChIKey is RDKZGVCKVLAOCC-UANUMCGDSA-N. The full InChI is InChI=1S/C41H66N6O7/c1-10-12-18-29(35(50)37(52)42-19-11-2)43-36(51)30-21-27(20-26(3)4)24-46(30)38(53)34(28-16-14-13-15-17-28)45-39(54)44-31(40(5,6)7)25-47-32(48)22-41(8,9)23-33(47)49/h11,20,27-31,34H,2,10,12-19,21-25H2,1,3-9H3,(H,42,52)(H,43,51)(H2,44,45,54)/t27?,29?,30-,31+,34-/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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 755.01 g/mol, XLogP of 4.55, 16 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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143314858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).