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

C48H44N12O6 — CID 172636769

IUPAC5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)NC(=O)[C@@H](NC(=O)c4n[nH]c(Cc6ccccc6)n4)CO5)CC3)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C48H44N12O6/c61-45-37(51-47(63)43-53-41(55-57-43)27-31-9-3-1-4-10-31)29-65-39-17-15-33(25-35(39)49-45)13-7-19-59-21-23-60(24-22-59)20-8-14-34-16-18-40-36(26-34)50-46(62)38(30-66-40)52-48(64)44-54-42(56-58-44)28-32-11-5-2-6-12-32/h1-6,9-12,15-18,25-26,37-38H,19-24,27-30H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58)/t37-,38-/m0/s1
InChIKeySUTSKTDPDXEFAJ-UWXQCODUSA-N
MW884.96 g/mol
LogP2.38
Rot. Bonds10

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

5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 172636769) has the molecular formula C48H44N12O6 and a molecular weight of 884.96 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID172636769
Molecular FormulaC48H44N12O6
Molecular Weight884.96 g/mol
Exact Mass884.35
IUPAC Name5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)NC(=O)[C@@H](NC(=O)c4n[nH]c(Cc6ccccc6)n4)CO5)CC3)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C48H44N12O6/c61-45-37(51-47(63)43-53-41(55-57-43)27-31-9-3-1-4-10-31)29-65-39-17-15-33(25-35(39)49-45)13-7-19-59-21-23-60(24-22-59)20-8-14-34-16-18-40-36(26-34)50-46(62)38(30-66-40)52-48(64)44-54-42(56-58-44)28-32-11-5-2-6-12-32/h1-6,9-12,15-18,25-26,37-38H,19-24,27-30H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58)/t37-,38-/m0/s1
InChIKeySUTSKTDPDXEFAJ-UWXQCODUSA-N
XLogP2.38
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.96
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-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-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 172636769) is 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-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-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-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-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1COc2ccc(C#CCN3CCN(CC#Cc4ccc5c(c4)NC(=O)[C@@H](NC(=O)c4n[nH]c(Cc6ccccc6)n4)CO5)CC3)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SUTSKTDPDXEFAJ-UWXQCODUSA-N. The full InChI is InChI=1S/C48H44N12O6/c61-45-37(51-47(63)43-53-41(55-57-43)27-31-9-3-1-4-10-31)29-65-39-17-15-33(25-35(39)49-45)13-7-19-59-21-23-60(24-22-59)20-8-14-34-16-18-40-36(26-34)50-46(62)38(30-66-40)52-48(64)44-54-42(56-58-44)28-32-11-5-2-6-12-32/h1-6,9-12,15-18,25-26,37-38H,19-24,27-30H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,55,57)(H,54,56,58)/t37-,38-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 884.96 g/mol, XLogP of 2.38, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 172636769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).