tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate

C40H57N7O8 — CID 155038285

About tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 155038285) has the molecular formula C40H57N7O8 and a molecular weight of 763.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 155038285
• Molecular Formula: C40H57N7O8
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H57N7O8/c1-25(34(51)42-23-29(48)41-20-22-47-30(49)17-18-31(47)50)19-21-44(10)36(53)32(38(2,3)4)43-35(52)33(46(12)37(54)55-39(5,6)7)40(8,9)27-24-45(11)28-16-14-13-15-26(27)28/h13-19,24,32-33H,20-23H2,1-12H3,(H,41,48)(H,42,51)(H,43,52)/b25-19+/t32?,33-/m1/s1
• InChIKey: INCQVNDVXKVZFP-GPYUWBIFSA-N
• XLogP: 2.78
• TPSA: 179.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate (CID 155038285) is tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate is C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NCC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is INCQVNDVXKVZFP-GPYUWBIFSA-N. The full InChI is InChI=1S/C40H57N7O8/c1-25(34(51)42-23-29(48)41-20-22-47-30(49)17-18-31(47)50)19-21-44(10)36(53)32(38(2,3)4)43-35(52)33(46(12)37(54)55-39(5,6)7)40(8,9)27-24-45(11)28-16-14-13-15-26(27)28/h13-19,24,32-33H,20-23H2,1-12H3,(H,41,48)(H,42,51)(H,43,52)/b25-19+/t32?,33-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 763.94 g/mol, XLogP of 2.78, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).