[(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate

C35H48N4O6 — CID 58705480

About [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate

[(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate (PubChem CID 58705480) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate
• PubChem CID: 58705480
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)OC1CCC[C@@H]1C)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C35H48N4O6/c1-6-11-25(30(40)32(42)36-16-7-2)37-31(41)29-27-24(35(27,4)5)19-39(29)33(43)28(23-17-21-13-8-9-14-22(21)18-23)38-34(44)45-26-15-10-12-20(26)3/h7-9,13-14,20,23-29H,2,6,10-12,15-19H2,1,3-5H3,(H,36,42)(H,37,41)(H,38,44)/t20-,24?,25?,26?,27?,28?,29-/m0/s1
• InChIKey: XMFNHPUMKSKDAR-ZZJMDYLPSA-N
• XLogP: 3.32
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate?

The IUPAC name of [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate (CID 58705480) is [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate.

What is the SMILES notation for [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate?

The canonical SMILES for [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)OC1CCC[C@@H]1C)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate?

The InChIKey is XMFNHPUMKSKDAR-ZZJMDYLPSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-6-11-25(30(40)32(42)36-16-7-2)37-31(41)29-27-24(35(27,4)5)19-39(29)33(43)28(23-17-21-13-8-9-14-22(21)18-23)38-34(44)45-26-15-10-12-20(26)3/h7-9,13-14,20,23-29H,2,6,10-12,15-19H2,1,3-5H3,(H,36,42)(H,37,41)(H,38,44)/t20-,24?,25?,26?,27?,28?,29-/m0/s1.

What are the key properties of [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate?

[(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate has a molecular weight of 620.79 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate is sourced from PubChem (CID 58705480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).