(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C36H61N5O6 — CID 163922516

About (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163922516) has the molecular formula C36H61N5O6 and a molecular weight of 659.91 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163922516
• Molecular Formula: C36H61N5O6
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.46
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H61N5O6/c1-10-14-25(28(42)32(45)37-24-17-18-24)38-30(43)26-19-23(21(2)3)20-41(26)33(46)29(35(4,5)6)40-31(44)27(22-15-12-11-13-16-22)39-34(47)36(7,8)9/h21-27,29H,10-20H2,1-9H3,(H,37,45)(H,38,43)(H,39,47)(H,40,44)/t23-,25+,26+,27+,29-/m1/s1
• InChIKey: RBPZYYGXAZKXHU-MUBMPUEQSA-N
• XLogP: 3.63
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	3.63
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,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 163922516) is (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is RBPZYYGXAZKXHU-MUBMPUEQSA-N. The full InChI is InChI=1S/C36H61N5O6/c1-10-14-25(28(42)32(45)37-24-17-18-24)38-30(43)26-19-23(21(2)3)20-41(26)33(46)29(35(4,5)6)40-31(44)27(22-15-12-11-13-16-22)39-34(47)36(7,8)9/h21-27,29H,10-20H2,1-9H3,(H,37,45)(H,38,43)(H,39,47)(H,40,44)/t23-,25+,26+,27+,29-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 659.91 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163922516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).