[(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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

C40H64N6O7 — CID 143105116

About [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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

[(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 143105116) has the molecular formula C40H64N6O7 and a molecular weight of 740.99 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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: [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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: 143105116
• Molecular Formula: C40H64N6O7
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.48
• IUPAC Name: [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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: CC(C)(C)[C@@H](COC(=O)NCC1CC1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C40H64N6O7/c1-38(2,3)28(22-53-37(52)41-20-24-12-13-24)44-36(51)45-32(40(6)18-8-7-9-19-40)35(50)46-21-26-29(39(26,4)5)30(46)33(48)43-27(17-14-23-10-11-23)31(47)34(49)42-25-15-16-25/h23-30,32H,7-22H2,1-6H3,(H,41,52)(H,42,49)(H,43,48)(H2,44,45,51)/t26-,27?,28+,29-,30?,32+/m0/s1
• InChIKey: HEHPHJSVTLSHKA-GKODIMLZSA-N
• XLogP: 4.18
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 143105116) is [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 CC(C)(C)[C@@H](COC(=O)NCC1CC1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C)C1(C)CCCCC1.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 HEHPHJSVTLSHKA-GKODIMLZSA-N. The full InChI is InChI=1S/C40H64N6O7/c1-38(2,3)28(22-53-37(52)41-20-24-12-13-24)44-36(51)45-32(40(6)18-8-7-9-19-40)35(50)46-21-26-29(39(26,4)5)30(46)33(48)43-27(17-14-23-10-11-23)31(47)34(49)42-25-15-16-25/h23-30,32H,7-22H2,1-6H3,(H,41,52)(H,42,49)(H,43,48)(H2,44,45,51)/t26-,27?,28+,29-,30?,32+/m0/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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?

[(2S)-2-[[(1S)-2-[(1R,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 740.99 g/mol, XLogP of 4.18, 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,5S)-2-[[5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-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 143105116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).