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

C30H30N6O4 — CID 139684042

IUPAC1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2ccccc2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C30H30N6O4/c1-2-9-27(37)36-28(31-32-33-36)25-13-7-6-12-24(25)22-17-15-21(16-18-22)20-35(29(38)23-10-4-3-5-11-23)34-19-8-14-26(34)30(39)40/h3-7,10-13,15-18,26H,2,8-9,14,19-20H2,1H3,(H,39,40)
InChIKeyQBDYARNGZMTVJQ-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.55
Rot. Bonds9

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

1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 139684042) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID139684042
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2ccccc2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C30H30N6O4/c1-2-9-27(37)36-28(31-32-33-36)25-13-7-6-12-24(25)22-17-15-21(16-18-22)20-35(29(38)23-10-4-3-5-11-23)34-19-8-14-26(34)30(39)40/h3-7,10-13,15-18,26H,2,8-9,14,19-20H2,1H3,(H,39,40)
InChIKeyQBDYARNGZMTVJQ-UHFFFAOYSA-N
XLogP4.55
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.55
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-[acetyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid
CID 139683997
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
(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-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
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208

Frequently Asked Questions

What is the IUPAC name of 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid (CID 139684042) is 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid is CCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2ccccc2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is QBDYARNGZMTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-2-9-27(37)36-28(31-32-33-36)25-13-7-6-12-24(25)22-17-15-21(16-18-22)20-35(29(38)23-10-4-3-5-11-23)34-19-8-14-26(34)30(39)40/h3-7,10-13,15-18,26H,2,8-9,14,19-20H2,1H3,(H,39,40).
What are the key properties of 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid?
1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzoyl-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139684042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).