[2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C38H56N6O7 — CID 58899119

About [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 58899119) has the molecular formula C38H56N6O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 58899119
• Molecular Formula: C38H56N6O7
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.42
• IUPAC Name: [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C38H56N6O7/c1-9-14-26(31(45)33(47)40-17-10-2)41-32(46)30-28-25(38(28,7)8)20-44(30)34(48)29(24-18-22-15-12-13-16-23(22)19-24)43-35(49)42-27(37(4,5)6)21-51-36(50)39-11-3/h10,12-13,15-16,24-30H,2,9,11,14,17-21H2,1,3-8H3,(H,39,50)(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27?,28-,29-,30-/m0/s1
• InChIKey: USEJQIGPEBWPGB-MBWFOZSISA-N
• XLogP: 2.87
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 58899119) is [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is USEJQIGPEBWPGB-MBWFOZSISA-N. The full InChI is InChI=1S/C38H56N6O7/c1-9-14-26(31(45)33(47)40-17-10-2)41-32(46)30-28-25(38(28,7)8)20-44(30)34(48)29(24-18-22-15-12-13-16-23(22)19-24)43-35(49)42-27(37(4,5)6)21-51-36(50)39-11-3/h10,12-13,15-16,24-30H,2,9,11,14,17-21H2,1,3-8H3,(H,39,50)(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27?,28-,29-,30-/m0/s1.

What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 708.90 g/mol, XLogP of 2.87, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 58899119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).