1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid

C25H28N6O4 — CID 139683997

IUPAC1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(C)=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C25H28N6O4/c1-3-7-23(33)31-24(26-27-28-31)21-9-5-4-8-20(21)19-13-11-18(12-14-19)16-30(17(2)32)29-15-6-10-22(29)25(34)35/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3,(H,34,35)
InChIKeyGKYSGAJLOXQVSF-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.26
Rot. Bonds8

About 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid

1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 139683997) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID139683997
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(C)=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C25H28N6O4/c1-3-7-23(33)31-24(26-27-28-31)21-9-5-4-8-20(21)19-13-11-18(12-14-19)16-30(17(2)32)29-15-6-10-22(29)25(34)35/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3,(H,34,35)
InChIKeyGKYSGAJLOXQVSF-UHFFFAOYSA-N
XLogP3.26
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
CID 139684042
methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate
CID 139683984
2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 139683889
(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
1-[5-[2-[4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenyl]phenyl]tetrazol-1-yl]butan-1-one
CID 19029490
methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
CID 91295051
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 19029497
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562

Frequently Asked Questions

What is the IUPAC name of 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid (CID 139683997) is 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid is CCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(C)=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is GKYSGAJLOXQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-3-7-23(33)31-24(26-27-28-31)21-9-5-4-8-20(21)19-13-11-18(12-14-19)16-30(17(2)32)29-15-6-10-22(29)25(34)35/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3,(H,34,35).
What are the key properties of 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 476.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).