2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C36H56N6O8 — CID 59115509

About 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 59115509) has the molecular formula C36H56N6O8 and a molecular weight of 700.88 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 59115509
• Molecular Formula: C36H56N6O8
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.42
• IUPAC Name: 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C36H56N6O8/c1-10-15-25(30(44)32(46)37-19-27(43)39-29(33(47)41(8)9)24-16-13-12-14-17-24)38-31(45)26-18-36(6,7)21-42(26)34(48)28(23(5)11-2)40-35(49)50-20-22(3)4/h12-14,16-17,22-23,25-26,28-29H,10-11,15,18-21H2,1-9H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t23-,25-,26-,28-,29?/m0/s1
• InChIKey: TVCOWKDBEJYQNU-XNNQCRHHSA-N
• XLogP: 2.33
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 59115509) is 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is TVCOWKDBEJYQNU-XNNQCRHHSA-N. The full InChI is InChI=1S/C36H56N6O8/c1-10-15-25(30(44)32(46)37-19-27(43)39-29(33(47)41(8)9)24-16-13-12-14-17-24)38-31(45)26-18-36(6,7)21-42(26)34(48)28(23(5)11-2)40-35(49)50-20-22(3)4/h12-14,16-17,22-23,25-26,28-29H,10-11,15,18-21H2,1-9H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t23-,25-,26-,28-,29?/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 700.88 g/mol, XLogP of 2.33, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S,3S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59115509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).