methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C24H32N4O5 — CID 26144095

IUPACmethyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CC(C)C
InChIInChI=1S/C24H32N4O5/c1-14(2)12-28-20(23(30)32-6)19(27-22(29)16-7-8-33-13-16)18-9-17(11-25-21(18)28)26-15(3)10-24(4,5)31/h7-9,11,13-15,26,31H,10,12H2,1-6H3,(H,27,29)/t15-/m0/s1
InChIKeyUZQQVZGRVFCQPG-HNNXBMFYSA-N
MW456.54 g/mol
LogP4.29
Rot. Bonds9

About methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26144095) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26144095
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Namemethyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CC(C)C
InChIInChI=1S/C24H32N4O5/c1-14(2)12-28-20(23(30)32-6)19(27-22(29)16-7-8-33-13-16)18-9-17(11-25-21(18)28)26-15(3)10-24(4,5)31/h7-9,11,13-15,26,31H,10,12H2,1-6H3,(H,27,29)/t15-/m0/s1
InChIKeyUZQQVZGRVFCQPG-HNNXBMFYSA-N
XLogP4.29
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26144095) is methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CC(C)C.
What is the InChIKey of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UZQQVZGRVFCQPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-14(2)12-28-20(23(30)32-6)19(27-22(29)16-7-8-33-13-16)18-9-17(11-25-21(18)28)26-15(3)10-24(4,5)31/h7-9,11,13-15,26,31H,10,12H2,1-6H3,(H,27,29)/t15-/m0/s1.
What are the key properties of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26144095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).