[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C36H60N6O7 — CID 58818521

About [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 58818521) has the molecular formula C36H60N6O7 and a molecular weight of 688.91 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 58818521
• Molecular Formula: C36H60N6O7
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.45
• IUPAC Name: [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C36H60N6O7/c1-9-12-18-24(29(43)31(45)38-19-10-2)39-30(44)28-26-23(36(26,7)8)20-42(28)32(46)27(22-16-14-13-15-17-22)41-33(47)40-25(35(4,5)6)21-49-34(48)37-11-3/h10,22-28H,2,9,11-21H2,1,3-8H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t23?,24?,25-,26?,27+,28+/m1/s1
• InChIKey: SAJPSECDNSBRNA-ARQWFTQYSA-N
• XLogP: 3.42
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	3.42
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 58818521) is [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is SAJPSECDNSBRNA-ARQWFTQYSA-N. The full InChI is InChI=1S/C36H60N6O7/c1-9-12-18-24(29(43)31(45)38-19-10-2)39-30(44)28-26-23(36(26,7)8)20-42(28)32(46)27(22-16-14-13-15-17-22)41-33(47)40-25(35(4,5)6)21-49-34(48)37-11-3/h10,22-28H,2,9,11-21H2,1,3-8H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t23?,24?,25-,26?,27+,28+/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 688.91 g/mol, XLogP of 3.42, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 58818521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).