[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium

C23H27FN7O2+ — CID 91895785

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H]([NH3+])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)/p+1/t18-,19-,20-/m0/s1
InChIKeySDUGQQAAQSICAW-UFYCRDLUSA-O
MW452.51 g/mol
LogP0.89
Rot. Bonds6

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 91895785) has the molecular formula C23H27FN7O2+ and a molecular weight of 452.51 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID91895785
Molecular FormulaC23H27FN7O2+
Molecular Weight452.51 g/mol
Exact Mass452.22
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H]([NH3+])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)/p+1/t18-,19-,20-/m0/s1
InChIKeySDUGQQAAQSICAW-UFYCRDLUSA-O
XLogP0.89
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
SR-49498
CID 68617604
(3S)-3-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}-7-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 23647139
(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
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
3-amino-3-methyl-N-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
4-amino-4-methyl-N-[(2R)-1-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 44339101
Pentanoic acid ((S)-1-carbamoyl-2-methyl-propyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amide
CID 44341922
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138674
(2S,4R)-4-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139946
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 167188099

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium (CID 91895785) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is SDUGQQAAQSICAW-UFYCRDLUSA-O. 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)/p+1/t18-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 452.51 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).