2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid

C48H51ClN8O7 — CID 143402937

About 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid

2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid (PubChem CID 143402937) has the molecular formula C48H51ClN8O7 and a molecular weight of 887.44 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
• PubChem CID: 143402937
• Molecular Formula: C48H51ClN8O7
• Molecular Weight: 887.44 g/mol
• Exact Mass: 886.36
• IUPAC Name: 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
• SMILES: C[C@@H]1CN(Cc2cccc(Cn3cc4c(c3C(=O)C(N)=O)N=C(C(=O)N3CCCC(CCc5ccccc5)CC3)CC4)c2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)[nH]cc2cc1Cl
• InChI: InChI=1S/C48H51ClN8O7/c1-28-24-57(47(62)40-36(49)21-35-22-51-41(38(35)53-40)43(58)48(63)64)29(2)23-55(28)25-32-10-6-11-33(20-32)26-56-27-34-15-16-37(52-39(34)42(56)44(59)45(50)60)46(61)54-18-7-12-31(17-19-54)14-13-30-8-4-3-5-9-30/h3-6,8-11,20-22,27-29,31,51H,7,12-19,23-26H2,1-2H3,(H2,50,60)(H,63,64)/t28-,29+,31?/m0/s1
• InChIKey: DQNFNIBUWGZHMZ-SECPYKCTSA-N
• XLogP: 6.02
• TPSA: 204.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?

The IUPAC name of 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid (CID 143402937) is 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2cccc(Cn3cc4c(c3C(=O)C(N)=O)N=C(C(=O)N3CCCC(CCc5ccccc5)CC3)CC4)c2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)[nH]cc2cc1Cl.

What is the InChIKey of 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?

The InChIKey is DQNFNIBUWGZHMZ-SECPYKCTSA-N. The full InChI is InChI=1S/C48H51ClN8O7/c1-28-24-57(47(62)40-36(49)21-35-22-51-41(38(35)53-40)43(58)48(63)64)29(2)23-55(28)25-32-10-6-11-33(20-32)26-56-27-34-15-16-37(52-39(34)42(56)44(59)45(50)60)46(61)54-18-7-12-31(17-19-54)14-13-30-8-4-3-5-9-30/h3-6,8-11,20-22,27-29,31,51H,7,12-19,23-26H2,1-2H3,(H2,50,60)(H,63,64)/t28-,29+,31?/m0/s1.

What are the key properties of 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid?

2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid has a molecular weight of 887.44 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid is sourced from PubChem (CID 143402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).