(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C34H58N6O6 — CID 70320227

About (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70320227) has the molecular formula C34H58N6O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70320227
• Molecular Formula: C34H58N6O6
• Molecular Weight: 646.87 g/mol
• Exact Mass: 646.44
• IUPAC Name: (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H58N6O6/c1-10-12-22(26(42)29(44)35-21-14-15-21)36-28(43)23-13-11-17-40(23)30(45)27(33(5,6)7)38-31(46)37-24(32(2,3)4)20-39-18-16-34(8,9)19-25(39)41/h21-24,27H,10-20H2,1-9H3,(H,35,44)(H,36,43)(H2,37,38,46)/t22?,23-,24+,27+/m0/s1
• InChIKey: JCUAIYDPKQFFMS-OICUMVQSSA-N
• XLogP: 2.89
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.87
LogP ≤ 5	2.89
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)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70320227) is (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-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-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)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-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JCUAIYDPKQFFMS-OICUMVQSSA-N. The full InChI is InChI=1S/C34H58N6O6/c1-10-12-22(26(42)29(44)35-21-14-15-21)36-28(43)23-13-11-17-40(23)30(45)27(33(5,6)7)38-31(46)37-24(32(2,3)4)20-39-18-16-34(8,9)19-25(39)41/h21-24,27H,10-20H2,1-9H3,(H,35,44)(H,36,43)(H2,37,38,46)/t22?,23-,24+,27+/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-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 646.87 g/mol, XLogP of 2.89, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).