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

C52H52N12O8 — CID 172636785

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

1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 172636785) has the molecular formula C52H52N12O8 and a molecular weight of 973.06 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 172636785
• Molecular Formula: C52H52N12O8
• Molecular Weight: 973.06 g/mol
• Exact Mass: 972.40
• IUPAC Name: 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: C[C@H]1Oc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)N(C)C(=O)[C@@H](NC(=O)c4ncn(Cc6cccc(O)c6)n4)[C@@H](C)O5)CC3)cc2N(C)C(=O)[C@H]1NC(=O)c1ncn(Cc2cccc(O)c2)n1
• InChI: InChI=1S/C52H52N12O8/c1-33-45(55-49(67)47-53-31-63(57-47)29-37-9-5-13-39(65)25-37)51(69)59(3)41-27-35(15-17-43(41)71-33)11-7-19-61-21-23-62(24-22-61)20-8-12-36-16-18-44-42(28-36)60(4)52(70)46(34(2)72-44)56-50(68)48-54-32-64(58-48)30-38-10-6-14-40(66)26-38/h5-6,9-10,13-18,25-28,31-34,45-46,65-66H,19-24,29-30H2,1-4H3,(H,55,67)(H,56,68)/t33-,34-,45+,46+/m1/s1
• InChIKey: CHFZZKCKEZQJBV-XIWDJWJHSA-N
• XLogP: 2.48
• TPSA: 225.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.06
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 172636785) is 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is C[C@H]1Oc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)N(C)C(=O)[C@@H](NC(=O)c4ncn(Cc6cccc(O)c6)n4)[C@@H](C)O5)CC3)cc2N(C)C(=O)[C@H]1NC(=O)c1ncn(Cc2cccc(O)c2)n1.

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

The InChIKey is CHFZZKCKEZQJBV-XIWDJWJHSA-N. The full InChI is InChI=1S/C52H52N12O8/c1-33-45(55-49(67)47-53-31-63(57-47)29-37-9-5-13-39(65)25-37)51(69)59(3)41-27-35(15-17-43(41)71-33)11-7-19-61-21-23-62(24-22-61)20-8-12-36-16-18-44-42(28-36)60(4)52(70)46(34(2)72-44)56-50(68)48-54-32-64(58-48)30-38-10-6-14-40(66)26-38/h5-6,9-10,13-18,25-28,31-34,45-46,65-66H,19-24,29-30H2,1-4H3,(H,55,67)(H,56,68)/t33-,34-,45+,46+/m1/s1.

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

1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 973.06 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-hydroxyphenyl)methyl]-N-[(2R,3S)-7-[3-[4-[3-[(2R,3S)-3-[[1-[(3-hydroxyphenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-2,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 172636785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).