(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C23H26ClN7O2 — CID 152900785

IUPAC(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C23H26ClN7O2/c1-15(28-23(33)20-10-17(12-25-20)9-16-5-3-2-4-6-16)22(32)26-13-18-11-19(24)7-8-21(18)31-14-27-29-30-31/h2-8,11,14-15,17,20,25H,9-10,12-13H2,1H3,(H,26,32)(H,28,33)/t15-,17-,20+/m0/s1
InChIKeyUFHLCGCPQZXLBQ-RIFZZMRRSA-N
MW467.96 g/mol
LogP1.66
Rot. Bonds8

About (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 152900785) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID152900785
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C23H26ClN7O2/c1-15(28-23(33)20-10-17(12-25-20)9-16-5-3-2-4-6-16)22(32)26-13-18-11-19(24)7-8-21(18)31-14-27-29-30-31/h2-8,11,14-15,17,20,25H,9-10,12-13H2,1H3,(H,26,32)(H,28,33)/t15-,17-,20+/m0/s1
InChIKeyUFHLCGCPQZXLBQ-RIFZZMRRSA-N
XLogP1.66
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 152900785) is (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UFHLCGCPQZXLBQ-RIFZZMRRSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-15(28-23(33)20-10-17(12-25-20)9-16-5-3-2-4-6-16)22(32)26-13-18-11-19(24)7-8-21(18)31-14-27-29-30-31/h2-8,11,14-15,17,20,25H,9-10,12-13H2,1H3,(H,26,32)(H,28,33)/t15-,17-,20+/m0/s1.
What are the key properties of (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 152900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).