[(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate

C41H64N6O7 — CID 58766824

About [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate

[(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate (PubChem CID 58766824) has the molecular formula C41H64N6O7 and a molecular weight of 753.00 g/mol. Its IUPAC name is [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate
• PubChem CID: 58766824
• Molecular Formula: C41H64N6O7
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.48
• IUPAC Name: [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC(C)C)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C41H64N6O7/c1-8-10-19-29(33(48)36(50)42-22-9-2)44-35(49)32-31-28(40(31,5)6)24-47(32)37(51)34(41(7)20-15-12-16-21-41)46-38(52)45-30(27-17-13-11-14-18-27)25-54-39(53)43-23-26(3)4/h1,9,26-32,34H,2,10-25H2,3-7H3,(H,42,50)(H,43,53)(H,44,49)(H2,45,46,52)/t28-,29?,30+,31-,32-,34+/m0/s1
• InChIKey: BXICMCSXFUZTDI-QXFPURDVSA-N
• XLogP: 4.21
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	4.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate?

The IUPAC name of [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate (CID 58766824) is [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate.

What is the SMILES notation for [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate?

The canonical SMILES for [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC(C)C)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate?

The InChIKey is BXICMCSXFUZTDI-QXFPURDVSA-N. The full InChI is InChI=1S/C41H64N6O7/c1-8-10-19-29(33(48)36(50)42-22-9-2)44-35(49)32-31-28(40(31,5)6)24-47(32)37(51)34(41(7)20-15-12-16-21-41)46-38(52)45-30(27-17-13-11-14-18-27)25-54-39(53)43-23-26(3)4/h1,9,26-32,34H,2,10-25H2,3-7H3,(H,42,50)(H,43,53)(H,44,49)(H2,45,46,52)/t28-,29?,30+,31-,32-,34+/m0/s1.

What are the key properties of [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate?

[(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate has a molecular weight of 753.00 g/mol, XLogP of 4.21, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 58766824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).