(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C34H60N6O6 — CID 143362735

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143362735) has the molecular formula C34H60N6O6 and a molecular weight of 648.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143362735
• Molecular Formula: C34H60N6O6
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.46
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC
• InChI: InChI=1S/C34H60N6O6/c1-11-15-23(27(42)30(44)35-12-2)36-29(43)26-22(21(3)4)17-19-40(26)31(45)28(34(8,9)10)38-32(46)37-24(33(5,6)7)20-39-18-14-13-16-25(39)41/h21-24,26,28H,11-20H2,1-10H3,(H,35,44)(H,36,43)(H2,37,38,46)/t22?,23?,24-,26+,28-/m1/s1
• InChIKey: ZYQJRHACWOUWEQ-YAZNTXSRSA-N
• XLogP: 2.99
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143362735) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is ZYQJRHACWOUWEQ-YAZNTXSRSA-N. The full InChI is InChI=1S/C34H60N6O6/c1-11-15-23(27(42)30(44)35-12-2)36-29(43)26-22(21(3)4)17-19-40(26)31(45)28(34(8,9)10)38-32(46)37-24(33(5,6)7)20-39-18-14-13-16-25(39)41/h21-24,26,28H,11-20H2,1-10H3,(H,35,44)(H,36,43)(H2,37,38,46)/t22?,23?,24-,26+,28-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 648.89 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).