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

C32H34N8O6 — CID 18725809

IUPAC5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2ccc3ccccc3n2)C1=O
InChIInChI=1S/C32H34N8O6/c1-20(39-16-8-7-13-25(32(39)46)34-31(45)24-15-14-22-11-5-6-12-23(22)33-24)30(44)35-26(18-29(42)43)27(41)19-40-28(36-37-38-40)17-21-9-3-2-4-10-21/h2-6,9-12,14-15,20,25-26H,7-8,13,16-19H2,1H3,(H,34,45)(H,35,44)(H,42,43)/t20?,25-,26?/m0/s1
InChIKeyJCLUNCUQLKSGNJ-FQKSQLJCSA-N
MW626.67 g/mol
LogP1.54
Rot. Bonds12

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

5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (PubChem CID 18725809) has the molecular formula C32H34N8O6 and a molecular weight of 626.67 g/mol. Its IUPAC name is 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
PubChem CID18725809
Molecular FormulaC32H34N8O6
Molecular Weight626.67 g/mol
Exact Mass626.26
IUPAC Name5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2ccc3ccccc3n2)C1=O
InChIInChI=1S/C32H34N8O6/c1-20(39-16-8-7-13-25(32(39)46)34-31(45)24-15-14-22-11-5-6-12-23(22)33-24)30(44)35-26(18-29(42)43)27(41)19-40-28(36-37-38-40)17-21-9-3-2-4-10-21/h2-6,9-12,14-15,20,25-26H,7-8,13,16-19H2,1H3,(H,34,45)(H,35,44)(H,42,43)/t20?,25-,26?/m0/s1
InChIKeyJCLUNCUQLKSGNJ-FQKSQLJCSA-N
XLogP1.54
TPSA189.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.67
LogP ≤ 51.54
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-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The IUPAC name of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid (CID 18725809) is 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-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-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The canonical SMILES for 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2ccc3ccccc3n2)C1=O.
What is the InChIKey of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
The InChIKey is JCLUNCUQLKSGNJ-FQKSQLJCSA-N. The full InChI is InChI=1S/C32H34N8O6/c1-20(39-16-8-7-13-25(32(39)46)34-31(45)24-15-14-22-11-5-6-12-23(22)33-24)30(44)35-26(18-29(42)43)27(41)19-40-28(36-37-38-40)17-21-9-3-2-4-10-21/h2-6,9-12,14-15,20,25-26H,7-8,13,16-19H2,1H3,(H,34,45)(H,35,44)(H,42,43)/t20?,25-,26?/m0/s1.
What are the key properties of 5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid?
5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid has a molecular weight of 626.67 g/mol, XLogP of 1.54, 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-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 18725809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).