5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C50H48N12O6 — CID 172636768

About 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 172636768) has the molecular formula C50H48N12O6 and a molecular weight of 913.01 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 172636768
• Molecular Formula: C50H48N12O6
• Molecular Weight: 913.01 g/mol
• Exact Mass: 912.38
• IUPAC Name: 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: C[C@H]1Oc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)NC(=O)[C@@H](NC(=O)c4n[nH]c(Cc6ccccc6)n4)[C@@H](C)O5)CC3)cc2NC(=O)[C@H]1NC(=O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/C50H48N12O6/c1-31-43(55-49(65)45-53-41(57-59-45)29-33-11-5-3-6-12-33)47(63)51-37-27-35(17-19-39(37)67-31)15-9-21-61-23-25-62(26-24-61)22-10-16-36-18-20-40-38(28-36)52-48(64)44(32(2)68-40)56-50(66)46-54-42(58-60-46)30-34-13-7-4-8-14-34/h3-8,11-14,17-20,27-28,31-32,43-44H,21-26,29-30H2,1-2H3,(H,51,63)(H,52,64)(H,55,65)(H,56,66)(H,53,57,59)(H,54,58,60)/t31-,32-,43+,44+/m1/s1
• InChIKey: ZSHVFMSVNWEJFL-NQTGXFNWSA-N
• XLogP: 3.16
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 172636768) is 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C[C@H]1Oc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)NC(=O)[C@@H](NC(=O)c4n[nH]c(Cc6ccccc6)n4)[C@@H](C)O5)CC3)cc2NC(=O)[C@H]1NC(=O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is ZSHVFMSVNWEJFL-NQTGXFNWSA-N. The full InChI is InChI=1S/C50H48N12O6/c1-31-43(55-49(65)45-53-41(57-59-45)29-33-11-5-3-6-12-33)47(63)51-37-27-35(17-19-39(37)67-31)15-9-21-61-23-25-62(26-24-61)22-10-16-36-18-20-40-38(28-36)52-48(64)44(32(2)68-40)56-50(66)46-54-42(58-60-46)30-34-13-7-4-8-14-34/h3-8,11-14,17-20,27-28,31-32,43-44H,21-26,29-30H2,1-2H3,(H,51,63)(H,52,64)(H,55,65)(H,56,66)(H,53,57,59)(H,54,58,60)/t31-,32-,43+,44+/m1/s1.

What are the key properties of 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 913.01 g/mol, XLogP of 3.16, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 172636768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).