methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate

C29H29N7O4 — CID 139683984

IUPACmethyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2cccnc2)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C29H29N7O4/c1-3-26(37)36-27(31-32-33-36)24-10-5-4-9-23(24)21-14-12-20(13-15-21)19-35(28(38)22-8-6-16-30-18-22)34-17-7-11-25(34)29(39)40-2/h4-6,8-10,12-16,18,25H,3,7,11,17,19H2,1-2H3
InChIKeyPNILPLWETNNDEZ-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.65
Rot. Bonds8

About methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate

methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 139683984) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID139683984
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Namemethyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2cccnc2)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C29H29N7O4/c1-3-26(37)36-27(31-32-33-36)24-10-5-4-9-23(24)21-14-12-20(13-15-21)19-35(28(38)22-8-6-16-30-18-22)34-17-7-11-25(34)29(39)40-2/h4-6,8-10,12-16,18,25H,3,7,11,17,19H2,1-2H3
InChIKeyPNILPLWETNNDEZ-UHFFFAOYSA-N
XLogP3.65
TPSA123.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate with MolForge

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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-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
(3R)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92592458
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 156866200
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate (CID 139683984) is methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate is CCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN(C(=O)c2cccnc2)N2CCCC2C(=O)OC)cc1.
What is the InChIKey of methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is PNILPLWETNNDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-3-26(37)36-27(31-32-33-36)24-10-5-4-9-23(24)21-14-12-20(13-15-21)19-35(28(38)22-8-6-16-30-18-22)34-17-7-11-25(34)29(39)40-2/h4-6,8-10,12-16,18,25H,3,7,11,17,19H2,1-2H3.
What are the key properties of methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 539.60 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-(1-propanoyltetrazol-5-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).