2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H60N6O8 — CID 11578563

About 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11578563) has the molecular formula C39H60N6O8 and a molecular weight of 740.94 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11578563
• Molecular Formula: C39H60N6O8
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.45
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
• InChIKey: PUQQQYPELOIWQD-DFGHWRBVSA-N
• XLogP: 2.96
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	2.96
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)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11578563) is 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PUQQQYPELOIWQD-DFGHWRBVSA-N. The full InChI is InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 740.94 g/mol, XLogP of 2.96, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11578563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).