5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid

C24H24Cl2N6O6 — CID 22614751

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N6O6/c1-14(27-24(37)38-13-15-6-3-2-4-7-15)23(36)28-19(11-22(34)35)20(33)12-32-21(29-30-31-32)10-16-17(25)8-5-9-18(16)26/h2-9,14,19H,10-13H2,1H3,(H,27,37)(H,28,36)(H,34,35)
InChIKeyKBQUDXAKRPELRK-UHFFFAOYSA-N
MW563.40 g/mol
LogP2.41
Rot. Bonds12

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid (PubChem CID 22614751) has the molecular formula C24H24Cl2N6O6 and a molecular weight of 563.40 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
PubChem CID22614751
Molecular FormulaC24H24Cl2N6O6
Molecular Weight563.40 g/mol
Exact Mass562.11
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N6O6/c1-14(27-24(37)38-13-15-6-3-2-4-7-15)23(36)28-19(11-22(34)35)20(33)12-32-21(29-30-31-32)10-16-17(25)8-5-9-18(16)26/h2-9,14,19H,10-13H2,1H3,(H,27,37)(H,28,36)(H,34,35)
InChIKeyKBQUDXAKRPELRK-UHFFFAOYSA-N
XLogP2.41
TPSA165.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid with MolForge

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Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 22614638
benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726228
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
CID 70164625
benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726149
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylphenyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791265

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid (CID 22614751) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid is CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid?
The InChIKey is KBQUDXAKRPELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O6/c1-14(27-24(37)38-13-15-6-3-2-4-7-15)23(36)28-19(11-22(34)35)20(33)12-32-21(29-30-31-32)10-16-17(25)8-5-9-18(16)26/h2-9,14,19H,10-13H2,1H3,(H,27,37)(H,28,36)(H,34,35).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid has a molecular weight of 563.40 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid is sourced from PubChem (CID 22614751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).