methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H30N4O6 — CID 26144285

IUPACmethyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1
InChIInChI=1S/C25H30N4O6/c1-34-25(33)22-21(28-24(32)17-8-10-35-15-17)20-11-18(26-13-19(31)14-30)12-27-23(20)29(22)9-7-16-5-3-2-4-6-16/h2-6,11-12,17,19,26,30-31H,7-10,13-15H2,1H3,(H,28,32)/t17-,19+/m0/s1
InChIKeyDNUUTYNQVQNWJB-PKOBYXMFSA-N
MW482.54 g/mol
LogP1.81
Rot. Bonds10

About methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26144285) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26144285
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Namemethyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1
InChIInChI=1S/C25H30N4O6/c1-34-25(33)22-21(28-24(32)17-8-10-35-15-17)20-11-18(26-13-19(31)14-30)12-27-23(20)29(22)9-7-16-5-3-2-4-6-16/h2-6,11-12,17,19,26,30-31H,7-10,13-15H2,1H3,(H,28,32)/t17-,19+/m0/s1
InChIKeyDNUUTYNQVQNWJB-PKOBYXMFSA-N
XLogP1.81
TPSA134.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26144285) is methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H](O)CO)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DNUUTYNQVQNWJB-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-34-25(33)22-21(28-24(32)17-8-10-35-15-17)20-11-18(26-13-19(31)14-30)12-27-23(20)29(22)9-7-16-5-3-2-4-6-16/h2-6,11-12,17,19,26,30-31H,7-10,13-15H2,1H3,(H,28,32)/t17-,19+/m0/s1.
What are the key properties of methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26144285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).