3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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

C43H60N12O7 — CID 146012226

About 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 146012226) has the molecular formula C43H60N12O7 and a molecular weight of 857.03 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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: 146012226
• Molecular Formula: C43H60N12O7
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.47
• IUPAC Name: 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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(C[C@@H](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)CC2CNNC12
• InChI: InChI=1S/C43H60N12O7/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/h2-5,10-12,27-30,32-34,38,46,50H,6-9,13-26H2,1H3,(H,47,59)(H,48,61)(H,57,58)(H,45,49,62)/t27?,29?,30?,33-,34+,38?/m1/s1
• InChIKey: UHQIRUDBZPZTBJ-NIZSWZCWSA-N
• XLogP: 1.30
• TPSA: 230.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 146012226) is 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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(C[C@@H](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)CC2CNNC12.

What is the InChIKey of 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 UHQIRUDBZPZTBJ-NIZSWZCWSA-N. The full InChI is InChI=1S/C43H60N12O7/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/h2-5,10-12,27-30,32-34,38,46,50H,6-9,13-26H2,1H3,(H,47,59)(H,48,61)(H,57,58)(H,45,49,62)/t27?,29?,30?,33-,34+,38?/m1/s1.

What are the key properties of 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 857.03 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-[[(2R)-3-(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 146012226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).