5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid

C28H32N8O6 — CID 18725807

IUPAC5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cccnc2)C1=O
InChIInChI=1S/C28H32N8O6/c1-18(35-13-6-5-11-21(28(35)42)30-27(41)20-10-7-12-29-16-20)26(40)31-22(15-25(38)39)23(37)17-36-24(32-33-34-36)14-19-8-3-2-4-9-19/h2-4,7-10,12,16,18,21-22H,5-6,11,13-15,17H2,1H3,(H,30,41)(H,31,40)(H,38,39)/t18?,21-,22?/m0/s1
InChIKeyJSDDVKDLZLVGBQ-QUENFVSXSA-N
MW576.61 g/mol
LogP0.39
Rot. Bonds12

About 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid

5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (PubChem CID 18725807) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
PubChem CID18725807
Molecular FormulaC28H32N8O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Name5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cccnc2)C1=O
InChIInChI=1S/C28H32N8O6/c1-18(35-13-6-5-11-21(28(35)42)30-27(41)20-10-7-12-29-16-20)26(40)31-22(15-25(38)39)23(37)17-36-24(32-33-34-36)14-19-8-3-2-4-9-19/h2-4,7-10,12,16,18,21-22H,5-6,11,13-15,17H2,1H3,(H,30,41)(H,31,40)(H,38,39)/t18?,21-,22?/m0/s1
InChIKeyJSDDVKDLZLVGBQ-QUENFVSXSA-N
XLogP0.39
TPSA189.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The IUPAC name of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (CID 18725807) is 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The canonical SMILES for 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cccnc2)C1=O.
What is the InChIKey of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The InChIKey is JSDDVKDLZLVGBQ-QUENFVSXSA-N. The full InChI is InChI=1S/C28H32N8O6/c1-18(35-13-6-5-11-21(28(35)42)30-27(41)20-10-7-12-29-16-20)26(40)31-22(15-25(38)39)23(37)17-36-24(32-33-34-36)14-19-8-3-2-4-9-19/h2-4,7-10,12,16,18,21-22H,5-6,11,13-15,17H2,1H3,(H,30,41)(H,31,40)(H,38,39)/t18?,21-,22?/m0/s1.
What are the key properties of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid has a molecular weight of 576.61 g/mol, XLogP of 0.39, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(pyridine-3-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 18725807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).