2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C38H55N5O8 — CID 59115547

About 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 59115547) has the molecular formula C38H55N5O8 and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 59115547
• Molecular Formula: C38H55N5O8
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.41
• IUPAC Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
• InChI: InChI=1S/C38H55N5O8/c1-7-14-27(33(46)35(48)39-19-28(45)41-30(23(4)44)24-15-10-8-11-16-24)40-34(47)32-29-26(38(29,5)6)20-43(32)36(49)31(25-17-12-9-13-18-25)42-37(50)51-21-22(2)3/h8,10-11,15-16,22,25-27,29-32H,7,9,12-14,17-21H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,50)/t26-,27?,29-,30+,31-,32?/m0/s1
• InChIKey: GABGAJUFBCTHEM-CKNCVBGSSA-N
• XLogP: 3.22
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 59115547) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is GABGAJUFBCTHEM-CKNCVBGSSA-N. The full InChI is InChI=1S/C38H55N5O8/c1-7-14-27(33(46)35(48)39-19-28(45)41-30(23(4)44)24-15-10-8-11-16-24)40-34(47)32-29-26(38(29,5)6)20-43(32)36(49)31(25-17-12-9-13-18-25)42-37(50)51-21-22(2)3/h8,10-11,15-16,22,25-27,29-32H,7,9,12-14,17-21H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,50)/t26-,27?,29-,30+,31-,32?/m0/s1.

What are the key properties of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 709.89 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59115547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).