(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide

C23H26FN7O2 — CID 23645520

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H26FN7O2/c1-30(2)22(32)19(20(25)23(33)31-11-10-18(24)13-31)15-8-6-14(7-9-15)16-4-3-5-17(12-16)21-26-28-29-27-21/h3-9,12,18-20H,10-11,13,25H2,1-2H3,(H,26,27,28,29)/t18-,19-,20-/m0/s1
InChIKeySDUGQQAAQSICAW-UFYCRDLUSA-N
MW451.51 g/mol
LogP1.60
Rot. Bonds6

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide (PubChem CID 23645520) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
PubChem CID23645520
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H26FN7O2/c1-30(2)22(32)19(20(25)23(33)31-11-10-18(24)13-31)15-8-6-14(7-9-15)16-4-3-5-17(12-16)21-26-28-29-27-21/h3-9,12,18-20H,10-11,13,25H2,1-2H3,(H,26,27,28,29)/t18-,19-,20-/m0/s1
InChIKeySDUGQQAAQSICAW-UFYCRDLUSA-N
XLogP1.60
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide (CID 23645520) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide is CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The InChIKey is SDUGQQAAQSICAW-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-30(2)22(32)19(20(25)23(33)31-11-10-18(24)13-31)15-8-6-14(7-9-15)16-4-3-5-17(12-16)21-26-28-29-27-21/h3-9,12,18-20H,10-11,13,25H2,1-2H3,(H,26,27,28,29)/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide has a molecular weight of 451.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide is sourced from PubChem (CID 23645520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).