trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate

C55H77N9O13 — CID 163471792

About trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate (PubChem CID 163471792) has the molecular formula C55H77N9O13 and a molecular weight of 1072.27 g/mol. Its IUPAC name is trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 163471792
• Molecular Formula: C55H77N9O13
• Molecular Weight: 1072.27 g/mol
• Exact Mass: 1071.56
• IUPAC Name: trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate
• SMILES: CC(=O)OCc1nc(-c2cnn(C)c2COC(=O)N(C)C2CCC2)ccc1O[C@@H]1CCC[C@@H](C(=O)OC(C)C)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)[nH]c2=O)C1
• InChI: InChI=1S/C29H40N4O7.C26H37N5O6/c1-18(2)39-28(35)20-8-6-11-22(14-20)40-27-13-12-24(31-25(27)16-37-19(3)34)23-15-30-33(5)26(23)17-38-29(36)32(4)21-9-7-10-21;1-16(2)36-25(33)17-8-7-11-19(12-17)37-24-23(32)29-21(14-27-24)20-13-28-31(4)22(20)15-35-26(34)30(3)18-9-5-6-10-18/h12-13,15,18,20-22H,6-11,14,16-17H2,1-5H3;13-14,16-19H,5-12,15H2,1-4H3,(H,29,32)/t20-,22-;17-,19-/m10/s1
• InChIKey: BXCMDQLAIUQPJM-GKVVUYSZSA-N
• XLogP: 8.13
• TPSA: 250.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.27
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate (CID 163471792) is trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate is CC(=O)OCc1nc(-c2cnn(C)c2COC(=O)N(C)C2CCC2)ccc1O[C@@H]1CCC[C@@H](C(=O)OC(C)C)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)[nH]c2=O)C1.

What is the InChIKey of trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate?

The InChIKey is BXCMDQLAIUQPJM-GKVVUYSZSA-N. The full InChI is InChI=1S/C29H40N4O7.C26H37N5O6/c1-18(2)39-28(35)20-8-6-11-22(14-20)40-27-13-12-24(31-25(27)16-37-19(3)34)23-15-30-33(5)26(23)17-38-29(36)32(4)21-9-7-10-21;1-16(2)36-25(33)17-8-7-11-19(12-17)37-24-23(32)29-21(14-27-24)20-13-28-31(4)22(20)15-35-26(34)30(3)18-9-5-6-10-18/h12-13,15,18,20-22H,6-11,14,16-17H2,1-5H3;13-14,16-19H,5-12,15H2,1-4H3,(H,29,32)/t20-,22-;17-,19-/m10/s1.

What are the key properties of trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate?

trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate has a molecular weight of 1072.27 g/mol, XLogP of 8.13, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163471792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).