N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide

C18H24N6O2 — CID 155545102

IUPACN-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1
InChIKeyLFDJYICAYDAFBF-ZFWWWQNUSA-N
MW356.43 g/mol
LogP1.39
Rot. Bonds7

About N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide

N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 155545102) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID155545102
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1
InChIKeyLFDJYICAYDAFBF-ZFWWWQNUSA-N
XLogP1.39
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(1H-1,2,3,4-tetrazol-5-yl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895758
N,N-dimethyl-5-((7-phenylheptanamido)methyl)-2H-tetrazole-2-carboxamide
CID 24795575
N,N-dimethyl-5-((7-phenyloctanamido)methyl)-2H-tetrazole-2-carboxamide
CID 24796129
(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[4-(2H-tetrazol-5-yl)butyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 49796942
4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 155518457
5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
CID 164610922
3-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 164617109
(2S)-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-N-[(E,3S)-4-methyl-1-(2H-tetrazol-5-yl)pent-1-en-3-yl]butanamide
CID 11684466
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 167188099
N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-3-phenylpropanamide
CID 164615313
N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-5-phenylpentanamide
CID 164627685
2-acetamido-N-benzyl-2-(2H-tetrazol-5-yl)acetamide
CID 14978584

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide (CID 155545102) is N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nn[nH]n1.
What is the InChIKey of N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is LFDJYICAYDAFBF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide?
N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 356.43 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 155545102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).