benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

C28H29N5O3 — CID 59718057

IUPACbenzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C=O)Cc1ccc(-c2ccccc2-c2nnnn2C)cc1
InChIInChI=1S/C28H29N5O3/c1-20(2)26(28(35)36-18-22-9-5-4-6-10-22)33(19-34)17-21-13-15-23(16-14-21)24-11-7-8-12-25(24)27-29-30-31-32(27)3/h4-16,19-20,26H,17-18H2,1-3H3
InChIKeyKTMKQIIJQOPMGY-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.27
Rot. Bonds10

About benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (PubChem CID 59718057) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
PubChem CID59718057
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namebenzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C=O)Cc1ccc(-c2ccccc2-c2nnnn2C)cc1
InChIInChI=1S/C28H29N5O3/c1-20(2)26(28(35)36-18-22-9-5-4-6-10-22)33(19-34)17-21-13-15-23(16-14-21)24-11-7-8-12-25(24)27-29-30-31-32(27)3/h4-16,19-20,26H,17-18H2,1-3H3
InChIKeyKTMKQIIJQOPMGY-UHFFFAOYSA-N
XLogP4.27
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
CID 91295051
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
CID 153488908
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
benzyl (2S)-2-aminopropanoate
CID 726858
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23541004

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (CID 59718057) is benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is CC(C)C(C(=O)OCc1ccccc1)N(C=O)Cc1ccc(-c2ccccc2-c2nnnn2C)cc1.
What is the InChIKey of benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The InChIKey is KTMKQIIJQOPMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-20(2)26(28(35)36-18-22-9-5-4-6-10-22)33(19-34)17-21-13-15-23(16-14-21)24-11-7-8-12-25(24)27-29-30-31-32(27)3/h4-16,19-20,26H,17-18H2,1-3H3.
What are the key properties of benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate has a molecular weight of 483.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59718057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).