1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile

C23H29N9O2 — CID 70646752

IUPAC1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C23H29N9O2/c1-13-7-17(9-24)31(10-13)22(33)19(25)12-30-11-18-8-20(30)23(34)32(18)14(2)15-3-5-16(6-4-15)21-26-28-29-27-21/h3-6,13-14,17-20H,7-8,10-12,25H2,1-2H3,(H,26,27,28,29)/t13?,14-,17?,18-,19?,20?/m0/s1
InChIKeyJASPUHODPLZQPY-DSLFUSDNSA-N
MW463.55 g/mol
LogP0.30
Rot. Bonds6

About 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile

1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 70646752) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID70646752
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C23H29N9O2/c1-13-7-17(9-24)31(10-13)22(33)19(25)12-30-11-18-8-20(30)23(34)32(18)14(2)15-3-5-16(6-4-15)21-26-28-29-27-21/h3-6,13-14,17-20H,7-8,10-12,25H2,1-2H3,(H,26,27,28,29)/t13?,14-,17?,18-,19?,20?/m0/s1
InChIKeyJASPUHODPLZQPY-DSLFUSDNSA-N
XLogP0.30
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile (CID 70646752) is 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile is CC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is JASPUHODPLZQPY-DSLFUSDNSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-13-7-17(9-24)31(10-13)22(33)19(25)12-30-11-18-8-20(30)23(34)32(18)14(2)15-3-5-16(6-4-15)21-26-28-29-27-21/h3-6,13-14,17-20H,7-8,10-12,25H2,1-2H3,(H,26,27,28,29)/t13?,14-,17?,18-,19?,20?/m0/s1.
What are the key properties of 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 463.55 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 70646752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).