[(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate

C26H31N5O6 — CID 169226594

About [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate

[(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate (PubChem CID 169226594) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate
• PubChem CID: 169226594
• Molecular Formula: C26H31N5O6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.23
• IUPAC Name: [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate
• SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)c1cnn(-c2ccc3c(c2)c(C#N)cn3C(C)C)c1
• InChI: InChI=1S/C26H31N5O6/c1-15(2)30-13-17(11-27)20-10-19(8-9-21(20)30)31-14-18(12-28-31)23(32)36-16(3)22(24(33)35-7)29-25(34)37-26(4,5)6/h8-10,12-16,22H,1-7H3,(H,29,34)/t16-,22+/m1/s1
• InChIKey: CXSDFXKAQYFZFL-ZHRRBRCNSA-N
• XLogP: 3.89
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate?

The IUPAC name of [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate (CID 169226594) is [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate.

What is the SMILES notation for [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate?

The canonical SMILES for [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)c1cnn(-c2ccc3c(c2)c(C#N)cn3C(C)C)c1.

What is the InChIKey of [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate?

The InChIKey is CXSDFXKAQYFZFL-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-15(2)30-13-17(11-27)20-10-19(8-9-21(20)30)31-14-18(12-28-31)23(32)36-16(3)22(24(33)35-7)29-25(34)37-26(4,5)6/h8-10,12-16,22H,1-7H3,(H,29,34)/t16-,22+/m1/s1.

What are the key properties of [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate?

[(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 169226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).