5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid

C51H59N7O14S — CID 118527980

IUPAC5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid
SMILESO=C(O)CCC(NC(=O)NC(CCC(=O)NCCNC(=O)Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)cc1)C(=O)O)C(=O)OO
InChIInChI=1S/C51H59N7O14S/c59-44(19-16-39(49(65)66)55-51(68)56-40(50(67)72-69)17-20-46(61)62)52-24-25-53-45(60)30-34-11-13-36(14-12-34)32-58-41-31-37(15-18-43(41)73(70,71)42-10-5-4-9-38(42)48(58)64)47(63)54-23-6-26-57-27-21-35(22-28-57)29-33-7-2-1-3-8-33/h1-5,7-15,18,31,35,39-40,69H,6,16-17,19-30,32H2,(H,52,59)(H,53,60)(H,54,63)(H,61,62)(H,65,66)(H2,55,56,68)
InChIKeyMZVJIIKUGCCQNK-UHFFFAOYSA-N
MW1026.13 g/mol
LogP3.31
Rot. Bonds24

About 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid

5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid (PubChem CID 118527980) has the molecular formula C51H59N7O14S and a molecular weight of 1026.13 g/mol. Its IUPAC name is 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid
PubChem CID118527980
Molecular FormulaC51H59N7O14S
Molecular Weight1026.13 g/mol
Exact Mass1025.38
IUPAC Name5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid
SMILESO=C(O)CCC(NC(=O)NC(CCC(=O)NCCNC(=O)Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)cc1)C(=O)O)C(=O)OO
InChIInChI=1S/C51H59N7O14S/c59-44(19-16-39(49(65)66)55-51(68)56-40(50(67)72-69)17-20-46(61)62)52-24-25-53-45(60)30-34-11-13-36(14-12-34)32-58-41-31-37(15-18-43(41)73(70,71)42-10-5-4-9-38(42)48(58)64)47(63)54-23-6-26-57-27-21-35(22-28-57)29-33-7-2-1-3-8-33/h1-5,7-15,18,31,35,39-40,69H,6,16-17,19-30,32H2,(H,52,59)(H,53,60)(H,54,63)(H,61,62)(H,65,66)(H2,55,56,68)
InChIKeyMZVJIIKUGCCQNK-UHFFFAOYSA-N
XLogP3.31
TPSA307.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.13
LogP ≤ 53.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid (CID 118527980) is 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid is O=C(O)CCC(NC(=O)NC(CCC(=O)NCCNC(=O)Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)cc1)C(=O)O)C(=O)OO.
What is the InChIKey of 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid?
The InChIKey is MZVJIIKUGCCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N7O14S/c59-44(19-16-39(49(65)66)55-51(68)56-40(50(67)72-69)17-20-46(61)62)52-24-25-53-45(60)30-34-11-13-36(14-12-34)32-58-41-31-37(15-18-43(41)73(70,71)42-10-5-4-9-38(42)48(58)64)47(63)54-23-6-26-57-27-21-35(22-28-57)29-33-7-2-1-3-8-33/h1-5,7-15,18,31,35,39-40,69H,6,16-17,19-30,32H2,(H,52,59)(H,53,60)(H,54,63)(H,61,62)(H,65,66)(H2,55,56,68).
What are the key properties of 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid?
5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid has a molecular weight of 1026.13 g/mol, XLogP of 3.31, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[4-[[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl]methyl]phenyl]acetyl]amino]ethylamino]-2-[(4-carboxy-1-hydroperoxy-1-oxobutan-2-yl)carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118527980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).