(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C43H39N9O7 — CID 67313443

IUPAC(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)c4c[nH]c5ncccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C43H39N9O7/c53-35(30-21-46-37-28(30)5-1-17-44-37)42(57)51-19-3-7-32(51)39(55)49-26-13-9-24(10-14-26)34-23-48-41(59-34)25-11-15-27(16-12-25)50-40(56)33-8-4-20-52(33)43(58)36(54)31-22-47-38-29(31)6-2-18-45-38/h1-2,5-6,9-18,21-23,32-33,35-36,53-54H,3-4,7-8,19-20H2,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35?,36?/m0/s1
InChIKeyAUMIVCYHQNVSAR-STSOBISCSA-N
MW793.84 g/mol
LogP5.09
Rot. Bonds10

About (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 67313443) has the molecular formula C43H39N9O7 and a molecular weight of 793.84 g/mol. Its IUPAC name is (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID67313443
Molecular FormulaC43H39N9O7
Molecular Weight793.84 g/mol
Exact Mass793.30
IUPAC Name(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)c4c[nH]c5ncccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C43H39N9O7/c53-35(30-21-46-37-28(30)5-1-17-44-37)42(57)51-19-3-7-32(51)39(55)49-26-13-9-24(10-14-26)34-23-48-41(59-34)25-11-15-27(16-12-25)50-40(56)33-8-4-20-52(33)43(58)36(54)31-22-47-38-29(31)6-2-18-45-38/h1-2,5-6,9-18,21-23,32-33,35-36,53-54H,3-4,7-8,19-20H2,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35?,36?/m0/s1
InChIKeyAUMIVCYHQNVSAR-STSOBISCSA-N
XLogP5.09
TPSA222.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.84
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 67313443) is (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)c4c[nH]c5ncccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)c1c[nH]c2ncccc12.
What is the InChIKey of (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AUMIVCYHQNVSAR-STSOBISCSA-N. The full InChI is InChI=1S/C43H39N9O7/c53-35(30-21-46-37-28(30)5-1-17-44-37)42(57)51-19-3-7-32(51)39(55)49-26-13-9-24(10-14-26)34-23-48-41(59-34)25-11-15-27(16-12-25)50-40(56)33-8-4-20-52(33)43(58)36(54)31-22-47-38-29(31)6-2-18-45-38/h1-2,5-6,9-18,21-23,32-33,35-36,53-54H,3-4,7-8,19-20H2,(H,44,46)(H,45,47)(H,49,55)(H,50,56)/t32-,33-,35?,36?/m0/s1.
What are the key properties of (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 793.84 g/mol, XLogP of 5.09, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).