cyclopropylmethyl N-[(1S)-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

C33H44N4O6 — CID 58705895

About cyclopropylmethyl N-[(1S)-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

cyclopropylmethyl N-[(1S)-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 58705895) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is cyclopropylmethyl N-[(1S)-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: cyclopropylmethyl N-[(1S)-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: 58705895
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: cyclopropylmethyl N-[(1S)-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@@H](NC(=O)OCC1CC1)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C33H44N4O6/c1-5-9-24(28(38)30(40)34-14-6-2)35-29(39)27-25-23(33(25,3)4)17-37(27)31(41)26(36-32(42)43-18-19-12-13-19)22-15-20-10-7-8-11-21(20)16-22/h6-8,10-11,19,22-27H,2,5,9,12-18H2,1,3-4H3,(H,34,40)(H,35,39)(H,36,42)/t23?,24?,25?,26-,27-/m0/s1
• InChIKey: KGZGZAJHJDYYNN-CTEMSKPWSA-N
• XLogP: 2.55
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	2.55
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 cyclopropylmethyl N-[(1S)-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 cyclopropylmethyl N-[(1S)-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 58705895) is cyclopropylmethyl N-[(1S)-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 cyclopropylmethyl N-[(1S)-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 cyclopropylmethyl N-[(1S)-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@@H](NC(=O)OCC1CC1)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of cyclopropylmethyl N-[(1S)-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 KGZGZAJHJDYYNN-CTEMSKPWSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-5-9-24(28(38)30(40)34-14-6-2)35-29(39)27-25-23(33(25,3)4)17-37(27)31(41)26(36-32(42)43-18-19-12-13-19)22-15-20-10-7-8-11-21(20)16-22/h6-8,10-11,19,22-27H,2,5,9,12-18H2,1,3-4H3,(H,34,40)(H,35,39)(H,36,42)/t23?,24?,25?,26-,27-/m0/s1.

What are the key properties of cyclopropylmethyl N-[(1S)-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?

cyclopropylmethyl N-[(1S)-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 592.74 g/mol, XLogP of 2.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl N-[(1S)-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 58705895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).