2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C43H56N6O8 — CID 59115745

About 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 59115745) has the molecular formula C43H56N6O8 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 59115745
• Molecular Formula: C43H56N6O8
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.42
• IUPAC Name: 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OCC(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C43H56N6O8/c1-8-9-19-31(37(51)39(53)44-22-32(50)46-34(40(54)48(6)7)26-15-11-10-12-16-26)45-38(52)36-33-30(43(33,4)5)23-49(36)41(55)35(47-42(56)57-24-25(2)3)29-20-27-17-13-14-18-28(27)21-29/h8,10-18,25,29-31,33-36H,1,9,19-24H2,2-7H3,(H,44,53)(H,45,52)(H,46,50)(H,47,56)/t30-,31?,33-,34?,35?,36-/m0/s1
• InChIKey: GQCVNZRQLOUOKF-XEBRKFGASA-N
• XLogP: 2.72
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 59115745) is 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OCC(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is GQCVNZRQLOUOKF-XEBRKFGASA-N. The full InChI is InChI=1S/C43H56N6O8/c1-8-9-19-31(37(51)39(53)44-22-32(50)46-34(40(54)48(6)7)26-15-11-10-12-16-26)45-38(52)36-33-30(43(33,4)5)23-49(36)41(55)35(47-42(56)57-24-25(2)3)29-20-27-17-13-14-18-28(27)21-29/h8,10-18,25,29-31,33-36H,1,9,19-24H2,2-7H3,(H,44,53)(H,45,52)(H,46,50)(H,47,56)/t30-,31?,33-,34?,35?,36-/m0/s1.

What are the key properties of 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 784.96 g/mol, XLogP of 2.72, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59115745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).