[2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate

C39H62N6O7 — CID 143359682

About [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate

[2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate (PubChem CID 143359682) has the molecular formula C39H62N6O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate
• PubChem CID: 143359682
• Molecular Formula: C39H62N6O7
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.47
• IUPAC Name: [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate
• SMILES: C#CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(COC(=O)NCC1CC1)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCCC
• InChI: InChI=1S/C39H62N6O7/c1-9-11-15-26(30(46)33(48)40-20-10-2)42-32(47)29-28-25(38(28,6)7)22-45(29)34(49)31(39(8)18-13-12-14-19-39)44-35(50)43-27(37(3,4)5)23-52-36(51)41-21-24-16-17-24/h1,24-29,31H,10-23H2,2-8H3,(H,40,48)(H,41,51)(H,42,47)(H2,43,44,50)/t25-,26?,27?,28-,29?,31?/m0/s1
• InChIKey: FPQJWSYQWXOTCL-ODGDYFBNSA-N
• XLogP: 3.65
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate?

The IUPAC name of [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate (CID 143359682) is [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate.

What is the SMILES notation for [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate?

The canonical SMILES for [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate is C#CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(COC(=O)NCC1CC1)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCCC.

What is the InChIKey of [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate?

The InChIKey is FPQJWSYQWXOTCL-ODGDYFBNSA-N. The full InChI is InChI=1S/C39H62N6O7/c1-9-11-15-26(30(46)33(48)40-20-10-2)42-32(47)29-28-25(38(28,6)7)22-45(29)34(49)31(39(8)18-13-12-14-19-39)44-35(50)43-27(37(3,4)5)23-52-36(51)41-21-24-16-17-24/h1,24-29,31H,10-23H2,2-8H3,(H,40,48)(H,41,51)(H,42,47)(H2,43,44,50)/t25-,26?,27?,28-,29?,31?/m0/s1.

What are the key properties of [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate?

[2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate has a molecular weight of 726.96 g/mol, XLogP of 3.65, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(1R,5S)-2-[[1,2-dioxo-1-(propylamino)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-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 143359682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).