(2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone

C46H70N6O6 — CID 142953200

About (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone

(2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone (PubChem CID 142953200) has the molecular formula C46H70N6O6 and a molecular weight of 803.10 g/mol. Its IUPAC name is (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone.

Molecular Properties

• Compound Name: (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone
• PubChem CID: 142953200
• Molecular Formula: C46H70N6O6
• Molecular Weight: 803.10 g/mol
• Exact Mass: 802.54
• IUPAC Name: (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone
• SMILES: CC.CC(=O)c1cnccn1.CCCC(NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)C(NC(=O)C(C)C1CCCCC1)C1CCCCC1)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C38H58N4O5.C6H6N2O.C2H6/c1-5-16-31(34(43)37(46)39-26(4)29-19-12-8-13-20-29)40-36(45)33-27(6-2)23-24-42(33)38(47)32(30-21-14-9-15-22-30)41-35(44)25(3)28-17-10-7-11-18-28;1-5(9)6-4-7-2-3-8-6;1-2/h8,12-13,19-20,25-28,30-33H,5-7,9-11,14-18,21-24H2,1-4H3,(H,39,46)(H,40,45)(H,41,44);2-4H,1H3;1-2H3/t25?,26-,27-,31?,32?,33-;;/m0../s1
• InChIKey: SVYOBNABEODSMG-MDNDFPFBSA-N
• XLogP: 7.33
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.10
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
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 (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone?

The IUPAC name of (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone (CID 142953200) is (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone.

What is the SMILES notation for (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone?

The canonical SMILES for (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone is CC.CC(=O)c1cnccn1.CCCC(NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)C(NC(=O)C(C)C1CCCCC1)C1CCCCC1)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone?

The InChIKey is SVYOBNABEODSMG-MDNDFPFBSA-N. The full InChI is InChI=1S/C38H58N4O5.C6H6N2O.C2H6/c1-5-16-31(34(43)37(46)39-26(4)29-19-12-8-13-20-29)40-36(45)33-27(6-2)23-24-42(33)38(47)32(30-21-14-9-15-22-30)41-35(44)25(3)28-17-10-7-11-18-28;1-5(9)6-4-7-2-3-8-6;1-2/h8,12-13,19-20,25-28,30-33H,5-7,9-11,14-18,21-24H2,1-4H3,(H,39,46)(H,40,45)(H,41,44);2-4H,1H3;1-2H3/t25?,26-,27-,31?,32?,33-;;/m0../s1.

What are the key properties of (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone?

(2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone has a molecular weight of 803.10 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-ethylpyrrolidine-2-carboxamide;ethane;1-pyrazin-2-ylethanone is sourced from PubChem (CID 142953200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).