[(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate

C42H66N6O7 — CID 42637841

About [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate

[(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate (PubChem CID 42637841) has the molecular formula C42H66N6O7 and a molecular weight of 767.02 g/mol. Its IUPAC name is [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate
• PubChem CID: 42637841
• Molecular Formula: C42H66N6O7
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.50
• IUPAC Name: [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)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)NCC1CCCCC1)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C42H66N6O7/c1-9-11-20-29(33(49)36(51)43-23-10-2)45-35(50)32-31-28(41(31,6)7)25-48(32)37(52)34(42(8)21-16-13-17-22-42)47-38(53)46-30(40(3,4)5)26-55-39(54)44-24-27-18-14-12-15-19-27/h1,10,27-32,34H,2,11-26H2,3-8H3,(H,43,51)(H,44,54)(H,45,50)(H2,46,47,53)/t28-,29?,30+,31-,32-,34+/m0/s1
• InChIKey: PBAWXCSLBVCAQU-QXFPURDVSA-N
• XLogP: 4.60
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	4.60
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-[[(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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate?

The IUPAC name of [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate (CID 42637841) is [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate.

What is the SMILES notation for [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate?

The canonical SMILES for [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)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)NCC1CCCCC1)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate?

The InChIKey is PBAWXCSLBVCAQU-QXFPURDVSA-N. The full InChI is InChI=1S/C42H66N6O7/c1-9-11-20-29(33(49)36(51)43-23-10-2)45-35(50)32-31-28(41(31,6)7)25-48(32)37(52)34(42(8)21-16-13-17-22-42)47-38(53)46-30(40(3,4)5)26-55-39(54)44-24-27-18-14-12-15-19-27/h1,10,27-32,34H,2,11-26H2,3-8H3,(H,43,51)(H,44,54)(H,45,50)(H2,46,47,53)/t28-,29?,30+,31-,32-,34+/m0/s1.

What are the key properties of [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate?

[(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate has a molecular weight of 767.02 g/mol, XLogP of 4.60, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-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]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 42637841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).