bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

C94H110N18O14 — CID 90939570

About bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (PubChem CID 90939570) has the molecular formula C94H110N18O14 and a molecular weight of 1716.03 g/mol. Its IUPAC name is bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
• PubChem CID: 90939570
• Molecular Formula: C94H110N18O14
• Molecular Weight: 1716.03 g/mol
• Exact Mass: 1714.84
• IUPAC Name: bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
• SMILES: CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnc2cccc(COC(=O)N3CCCCC3)n12
• InChI: InChI=1S/C32H38N6O4.2C31H36N6O5/c1-32(2,33)30(39)34-27(22-41-20-24-14-7-8-16-26(24)23-12-5-3-6-13-23)29-36-35-28-17-11-15-25(38(28)29)21-42-31(40)37-18-9-4-10-19-37;2*1-21(38)17-36(4)30(40)42-19-24-14-10-16-27-34-35-28(37(24)27)26(33-29(39)31(2,3)32)20-41-18-23-13-8-9-15-25(23)22-11-6-5-7-12-22/h3,5-8,11-17,27H,4,9-10,18-22,33H2,1-2H3,(H,34,39);2*5-16,26H,17-20,32H2,1-4H3,(H,33,39)/t27-;2*26-/m111/s1
• InChIKey: LDIVYWHLAWHNMD-YZVVKPHASA-N
• XLogP: 11.96
• TPSA: 406.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.03
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The IUPAC name of bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (CID 90939570) is bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.

What is the SMILES notation for bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The canonical SMILES for bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnc2cccc(COC(=O)N3CCCCC3)n12.

What is the InChIKey of bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The InChIKey is LDIVYWHLAWHNMD-YZVVKPHASA-N. The full InChI is InChI=1S/C32H38N6O4.2C31H36N6O5/c1-32(2,33)30(39)34-27(22-41-20-24-14-7-8-16-26(24)23-12-5-3-6-13-23)29-36-35-28-17-11-15-25(38(28)29)21-42-31(40)37-18-9-4-10-19-37;2*1-21(38)17-36(4)30(40)42-19-24-14-10-16-27-34-35-28(37(24)27)26(33-29(39)31(2,3)32)20-41-18-23-13-8-9-15-25(23)22-11-6-5-7-12-22/h3,5-8,11-17,27H,4,9-10,18-22,33H2,1-2H3,(H,34,39);2*5-16,26H,17-20,32H2,1-4H3,(H,33,39)/t27-;2*26-/m111/s1.

What are the key properties of bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate has a molecular weight of 1716.03 g/mol, XLogP of 11.96, 34 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate);[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 90939570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).