(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide

C38H62N6O7 — CID 143352361

About (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide

(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143352361) has the molecular formula C38H62N6O7 and a molecular weight of 714.95 g/mol. Its IUPAC name is (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143352361
• Molecular Formula: C38H62N6O7
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.47
• IUPAC Name: (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC(C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H62N6O7/c1-9-13-25(30(47)33(49)39-24-14-15-24)40-32(48)26-18-23(2)21-43(26)34(50)31(38(8)16-11-10-12-17-38)42-35(51)41-27(36(3,4)5)22-44-28(45)19-37(6,7)20-29(44)46/h23-27,31H,9-22H2,1-8H3,(H,39,49)(H,40,48)(H2,41,42,51)/t23?,25?,26-,27+,31+/m0/s1
• InChIKey: OXRJJWWUNBXQKS-AXENBZFSSA-N
• XLogP: 3.58
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide (CID 143352361) is (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CC(C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is OXRJJWWUNBXQKS-AXENBZFSSA-N. The full InChI is InChI=1S/C38H62N6O7/c1-9-13-25(30(47)33(49)39-24-14-15-24)40-32(48)26-18-23(2)21-43(26)34(50)31(38(8)16-11-10-12-17-38)42-35(51)41-27(36(3,4)5)22-44-28(45)19-37(6,7)20-29(44)46/h23-27,31H,9-22H2,1-8H3,(H,39,49)(H,40,48)(H2,41,42,51)/t23?,25?,26-,27+,31+/m0/s1.

What are the key properties of (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide?

(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 714.95 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143352361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).