tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

C28H29N5O5 — CID 70093182

IUPACtert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1cccc2ccccc12
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-25(35)16-23(29-27(36)37-18-19-10-5-4-6-11-19)24(34)17-33-26(30-31-32-33)22-15-9-13-20-12-7-8-14-21(20)22/h4-15,23H,16-18H2,1-3H3,(H,29,36)
InChIKeySLJZTQLNLXBCOR-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.09
Rot. Bonds9

About tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 70093182) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID70093182
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Nametert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1cccc2ccccc12
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-25(35)16-23(29-27(36)37-18-19-10-5-4-6-11-19)24(34)17-33-26(30-31-32-33)22-15-9-13-20-12-7-8-14-21(20)22/h4-15,23H,16-18H2,1-3H3,(H,29,36)
InChIKeySLJZTQLNLXBCOR-UHFFFAOYSA-N
XLogP4.09
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70090967
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
5-[5-[2-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 19707060
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
CID 70164625
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
CID 70090619
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
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
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 70093182) is tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1cccc2ccccc12.
What is the InChIKey of tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is SLJZTQLNLXBCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-25(35)16-23(29-27(36)37-18-19-10-5-4-6-11-19)24(34)17-33-26(30-31-32-33)22-15-9-13-20-12-7-8-14-21(20)22/h4-15,23H,16-18H2,1-3H3,(H,29,36).
What are the key properties of tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 515.57 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 70093182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).