tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

C26H37N5O6 — CID 59494795

About tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 59494795) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494795
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccnc21
• InChI: InChI=1S/C26H37N5O6/c1-26(2,3)37-25(34)30-13-14-36-21(17-30)23(32)31(19-8-9-19)16-18-15-29(12-6-11-28-24(33)35-4)22-20(18)7-5-10-27-22/h5,7,10,15,19,21H,6,8-9,11-14,16-17H2,1-4H3,(H,28,33)/t21-/m1/s1
• InChIKey: SOSIRVOLXSRVNL-OAQYLSRUSA-N
• XLogP: 2.91
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 59494795) is tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccnc21.

What is the InChIKey of tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is SOSIRVOLXSRVNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-26(2,3)37-25(34)30-13-14-36-21(17-30)23(32)31(19-8-9-19)16-18-15-29(12-6-11-28-24(33)35-4)22-20(18)7-5-10-27-22/h5,7,10,15,19,21H,6,8-9,11-14,16-17H2,1-4H3,(H,28,33)/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).