[(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate

C37H58N6O7 — CID 58818472

About [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate

[(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate (PubChem CID 58818472) has the molecular formula C37H58N6O7 and a molecular weight of 698.91 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate
• PubChem CID: 58818472
• Molecular Formula: C37H58N6O7
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.44
• IUPAC Name: [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate
• SMILES: C#CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C37H58N6O7/c1-10-13-17-24(28(44)31(46)39-20-11-2)40-30(45)27-26-23(36(26,7)8)21-43(27)32(47)29(37(9)18-15-14-16-19-37)42-33(48)41-25(35(4,5)6)22-50-34(49)38-12-3/h1,11,23-27,29H,2,12-22H2,3-9H3,(H,38,49)(H,39,46)(H,40,45)(H2,41,42,48)/t23?,24?,25-,26?,27+,29-/m1/s1
• InChIKey: IXPXJVNTHKVIMZ-NWMIMMQYSA-N
• XLogP: 3.04
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	3.04
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-[(2S)-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-ethylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate (CID 58818472) is [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate is C#CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)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-[(2S)-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-ethylcarbamate?

The InChIKey is IXPXJVNTHKVIMZ-NWMIMMQYSA-N. The full InChI is InChI=1S/C37H58N6O7/c1-10-13-17-24(28(44)31(46)39-20-11-2)40-30(45)27-26-23(36(26,7)8)21-43(27)32(47)29(37(9)18-15-14-16-19-37)42-33(48)41-25(35(4,5)6)22-50-34(49)38-12-3/h1,11,23-27,29H,2,12-22H2,3-9H3,(H,38,49)(H,39,46)(H,40,45)(H2,41,42,48)/t23?,24?,25-,26?,27+,29-/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate?

[(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate has a molecular weight of 698.91 g/mol, XLogP of 3.04, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-2-[(2S)-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-ethylcarbamate is sourced from PubChem (CID 58818472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).