methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C48H46N8O6 — CID 58566011

About methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58566011) has the molecular formula C48H46N8O6 and a molecular weight of 830.95 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 58566011
• Molecular Formula: C48H46N8O6
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.35
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc5[nH]4)cc3)cc2C1)c1ccccc1
• InChI: InChI=1S/C48H46N8O6/c1-61-42(57)25-35(30-11-5-3-6-12-30)46(58)55-21-9-15-40(55)37-24-33-23-34(27-50-44(33)52-37)29-17-19-31(20-18-29)36-26-38-45(51-36)53-39(28-49-38)41-16-10-22-56(41)47(59)43(54-48(60)62-2)32-13-7-4-8-14-32/h3-8,11-14,17-20,23,26-28,35,40-41,43H,9-10,15-16,21-22,24-25H2,1-2H3,(H,51,53)(H,54,60)/t35-,40+,41?,43-/m1/s1
• InChIKey: GFCOYBJIZMXZDR-SNHWSYNASA-N
• XLogP: 7.41
• TPSA: 172.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58566011) is methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc5[nH]4)cc3)cc2C1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is GFCOYBJIZMXZDR-SNHWSYNASA-N. The full InChI is InChI=1S/C48H46N8O6/c1-61-42(57)25-35(30-11-5-3-6-12-30)46(58)55-21-9-15-40(55)37-24-33-23-34(27-50-44(33)52-37)29-17-19-31(20-18-29)36-26-38-45(51-36)53-39(28-49-38)41-16-10-22-56(41)47(59)43(54-48(60)62-2)32-13-7-4-8-14-32/h3-8,11-14,17-20,23,26-28,35,40-41,43H,9-10,15-16,21-22,24-25H2,1-2H3,(H,51,53)(H,54,60)/t35-,40+,41?,43-/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 830.95 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[3-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).