2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate

C34H53N5O7 — CID 59115512

About 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate

2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate (PubChem CID 59115512) has the molecular formula C34H53N5O7 and a molecular weight of 643.83 g/mol. Its IUPAC name is 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate
• PubChem CID: 59115512
• Molecular Formula: C34H53N5O7
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.39
• IUPAC Name: 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OCC(C)C)C1CCCC(C(=O)NCC=C)C1)C2(C)C
• InChI: InChI=1S/C34H53N5O7/c1-8-12-24(28(40)31(43)36-16-10-3)37-30(42)27-25-23(34(25,6)7)18-39(27)32(44)26(38-33(45)46-19-20(4)5)21-13-11-14-22(17-21)29(41)35-15-9-2/h9-10,20-27H,2-3,8,11-19H2,1,4-7H3,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t21?,22?,23-,24?,25-,26?,27-/m0/s1
• InChIKey: PLFLUTVITWVTSQ-OOYDFZMMSA-N
• XLogP: 2.48
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
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-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate (CID 59115512) is 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OCC(C)C)C1CCCC(C(=O)NCC=C)C1)C2(C)C.

What is the InChIKey of 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate?

The InChIKey is PLFLUTVITWVTSQ-OOYDFZMMSA-N. The full InChI is InChI=1S/C34H53N5O7/c1-8-12-24(28(40)31(43)36-16-10-3)37-30(42)27-25-23(34(25,6)7)18-39(27)32(44)26(38-33(45)46-19-20(4)5)21-13-11-14-22(17-21)29(41)35-15-9-2/h9-10,20-27H,2-3,8,11-19H2,1,4-7H3,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t21?,22?,23-,24?,25-,26?,27-/m0/s1.

What are the key properties of 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate?

2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 2.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 59115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).