(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

C39H58N4O6 — CID 58195921

About (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (PubChem CID 58195921) has the molecular formula C39H58N4O6 and a molecular weight of 679.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• PubChem CID: 58195921
• Molecular Formula: C39H58N4O6
• Molecular Weight: 679.92 g/mol
• Exact Mass: 679.44
• IUPAC Name: (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• SMILES: [2H][C@@](CCC)(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1
• InChI: InChI=1S/C39H58N4O6/c1-5-10-26(35(47)33(46)19-24-15-16-24)20-32(45)34-28-14-9-13-27(28)23-43(34)38(49)36(39(2,3)4)42-37(48)29(25-11-7-6-8-12-25)21-31(44)30-22-40-17-18-41-30/h17-18,22,24-29,34-36,47H,5-16,19-21,23H2,1-4H3,(H,42,48)/t26-,27+,28+,29+,34+,35?,36-/m1/s1/i26D
• InChIKey: OHUCSLWZFHRJHG-ATFUAPHRSA-N
• XLogP: 5.51
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.92
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (CID 58195921) is (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is [2H][C@@](CCC)(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The InChIKey is OHUCSLWZFHRJHG-ATFUAPHRSA-N. The full InChI is InChI=1S/C39H58N4O6/c1-5-10-26(35(47)33(46)19-24-15-16-24)20-32(45)34-28-14-9-13-27(28)23-43(34)38(49)36(39(2,3)4)42-37(48)29(25-11-7-6-8-12-25)21-31(44)30-22-40-17-18-41-30/h17-18,22,24-29,34-36,47H,5-16,19-21,23H2,1-4H3,(H,42,48)/t26-,27+,28+,29+,34+,35?,36-/m1/s1/i26D.

What are the key properties of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide has a molecular weight of 679.92 g/mol, XLogP of 5.51, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-6-cyclopropyl-3-deuterio-4-hydroxy-5-oxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 58195921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).