3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid

C43H52N12O7 — CID 142441066

About 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid

3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 142441066) has the molecular formula C43H52N12O7 and a molecular weight of 848.97 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid
• PubChem CID: 142441066
• Molecular Formula: C43H52N12O7
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.41
• IUPAC Name: 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid
• SMILES: Cc1cc(CC(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCN(C(=O)CC(=O)O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C43H52N12O7/c1-27-21-29(22-30-26-46-50-38(27)30)24-33(48-42(61)54-15-8-32(9-16-54)55-35-3-2-10-45-39(35)49-43(55)62)40(59)47-34(23-28-6-13-52(14-7-28)36(56)25-37(57)58)41(60)53-19-17-51(18-20-53)31-4-11-44-12-5-31/h2-5,10-12,21-22,26,28,32-34H,6-9,13-20,23-25H2,1H3,(H,46,50)(H,47,59)(H,48,61)(H,57,58)(H,45,49,62)/t33?,34-/m0/s1
• InChIKey: QENXEFFSRSLOGM-DNKZHYAASA-N
• XLogP: 2.20
• TPSA: 234.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid (CID 142441066) is 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid is Cc1cc(CC(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCN(C(=O)CC(=O)O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.

What is the InChIKey of 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid?

The InChIKey is QENXEFFSRSLOGM-DNKZHYAASA-N. The full InChI is InChI=1S/C43H52N12O7/c1-27-21-29(22-30-26-46-50-38(27)30)24-33(48-42(61)54-15-8-32(9-16-54)55-35-3-2-10-45-39(35)49-43(55)62)40(59)47-34(23-28-6-13-52(14-7-28)36(56)25-37(57)58)41(60)53-19-17-51(18-20-53)31-4-11-44-12-5-31/h2-5,10-12,21-22,26,28,32-34H,6-9,13-20,23-25H2,1H3,(H,46,50)(H,47,59)(H,48,61)(H,57,58)(H,45,49,62)/t33?,34-/m0/s1.

What are the key properties of 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid?

3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 848.97 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 142441066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).