tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

C45H57N11O7 — CID 129072529

About tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 129072529) has the molecular formula C45H57N11O7 and a molecular weight of 864.02 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
• PubChem CID: 129072529
• Molecular Formula: C45H57N11O7
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.44
• IUPAC Name: tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C45H57N11O7/c1-29-24-31(25-32-28-48-52-37(29)32)27-35(50-41(59)55-18-11-45(12-19-55)34-6-5-13-47-38(34)51-42(60)62-45)39(57)49-36(26-30-9-16-56(17-10-30)43(61)63-44(2,3)4)40(58)54-22-20-53(21-23-54)33-7-14-46-15-8-33/h5-8,13-15,24-25,28,30,35-36H,9-12,16-23,26-27H2,1-4H3,(H,48,52)(H,49,57)(H,50,59)(H,47,51,60)/t35-,36+/m1/s1
• InChIKey: VUWRFIOZWBPFSB-XDSPJLLDSA-N
• XLogP: 4.71
• TPSA: 207.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (CID 129072529) is tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.

What is the InChIKey of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The InChIKey is VUWRFIOZWBPFSB-XDSPJLLDSA-N. The full InChI is InChI=1S/C45H57N11O7/c1-29-24-31(25-32-28-48-52-37(29)32)27-35(50-41(59)55-18-11-45(12-19-55)34-6-5-13-47-38(34)51-42(60)62-45)39(57)49-36(26-30-9-16-56(17-10-30)43(61)63-44(2,3)4)40(58)54-22-20-53(21-23-54)33-7-14-46-15-8-33/h5-8,13-15,24-25,28,30,35-36H,9-12,16-23,26-27H2,1-4H3,(H,48,52)(H,49,57)(H,50,59)(H,47,51,60)/t35-,36+/m1/s1.

What are the key properties of tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 864.02 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 129072529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).