methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H34N4O5 — CID 26227265

IUPACmethyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCOCC3)cc12
InChIInChI=1S/C24H34N4O5/c1-4-15(2)23(29)27-20-19-12-17(26-16-7-10-32-11-8-16)13-25-22(19)28(21(20)24(30)31-3)14-18-6-5-9-33-18/h12-13,15-16,18,26H,4-11,14H2,1-3H3,(H,27,29)/t15-,18-/m1/s1
InChIKeyQYYOBTSNJXDGGB-CRAIPNDOSA-N
MW458.56 g/mol
LogP3.58
Rot. Bonds8

About methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26227265) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26227265
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Namemethyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCOCC3)cc12
InChIInChI=1S/C24H34N4O5/c1-4-15(2)23(29)27-20-19-12-17(26-16-7-10-32-11-8-16)13-25-22(19)28(21(20)24(30)31-3)14-18-6-5-9-33-18/h12-13,15-16,18,26H,4-11,14H2,1-3H3,(H,27,29)/t15-,18-/m1/s1
InChIKeyQYYOBTSNJXDGGB-CRAIPNDOSA-N
XLogP3.58
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26227265) is methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCOCC3)cc12.
What is the InChIKey of methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QYYOBTSNJXDGGB-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-4-15(2)23(29)27-20-19-12-17(26-16-7-10-32-11-8-16)13-25-22(19)28(21(20)24(30)31-3)14-18-6-5-9-33-18/h12-13,15-16,18,26H,4-11,14H2,1-3H3,(H,27,29)/t15-,18-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26227265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).