2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate

C35H55N5O7 — CID 59115771

About 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate

2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate (PubChem CID 59115771) has the molecular formula C35H55N5O7 and a molecular weight of 657.85 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate
• PubChem CID: 59115771
• Molecular Formula: C35H55N5O7
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.41
• IUPAC Name: 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]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)NCC3CC3)C1)C2(C)C
• InChI: InChI=1S/C35H55N5O7/c1-7-10-25(29(41)32(44)36-15-8-2)38-31(43)28-26-24(35(26,5)6)18-40(28)33(45)27(39-34(46)47-19-20(3)4)22-11-9-12-23(16-22)30(42)37-17-21-13-14-21/h8,20-28H,2,7,9-19H2,1,3-6H3,(H,36,44)(H,37,42)(H,38,43)(H,39,46)/t22?,23?,24-,25?,26-,27?,28-/m0/s1
• InChIKey: LIHXQUVEFNKSDD-UDYBSAAOSA-N
• XLogP: 2.71
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	2.71
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-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate (CID 59115771) is 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]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)NCC3CC3)C1)C2(C)C.

What is the InChIKey of 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate?

The InChIKey is LIHXQUVEFNKSDD-UDYBSAAOSA-N. The full InChI is InChI=1S/C35H55N5O7/c1-7-10-25(29(41)32(44)36-15-8-2)38-31(43)28-26-24(35(26,5)6)18-40(28)33(45)27(39-34(46)47-19-20(3)4)22-11-9-12-23(16-22)30(42)37-17-21-13-14-21/h8,20-28H,2,7,9-19H2,1,3-6H3,(H,36,44)(H,37,42)(H,38,43)(H,39,46)/t22?,23?,24-,25?,26-,27?,28-/m0/s1.

What are the key properties of 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate?

2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate has a molecular weight of 657.85 g/mol, XLogP of 2.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate is sourced from PubChem (CID 59115771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).