(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium

C35H38F2N3O3+ — CID 87827295

IUPAC(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium
SMILESC#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)[N+](CCC)(CCC)C(=O)c2cc(C#C)cc(C(N)=O)c2)c1
InChIInChI=1S/C35H37F2N3O3/c1-5-12-40(13-6-2,35(43)29-16-25(8-4)15-28(20-29)34(38)42)32(19-27-17-30(36)21-31(37)18-27)33(41)23-39-22-26-11-9-10-24(7-3)14-26/h3-4,9-11,14-18,20-21,32-33,39,41H,5-6,12-13,19,22-23H2,1-2H3,(H-,38,42)/p+1/t32-,33+/m0/s1
InChIKeyWLAAFGORSWHWCP-JHOUSYSJSA-O
MW586.70 g/mol
LogP4.57
Rot. Bonds14

About (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium

(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium (PubChem CID 87827295) has the molecular formula C35H38F2N3O3+ and a molecular weight of 586.70 g/mol. Its IUPAC name is (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium.

Molecular Properties

Compound Name(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium
PubChem CID87827295
Molecular FormulaC35H38F2N3O3+
Molecular Weight586.70 g/mol
Exact Mass586.29
IUPAC Name(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium
SMILESC#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)[N+](CCC)(CCC)C(=O)c2cc(C#C)cc(C(N)=O)c2)c1
InChIInChI=1S/C35H37F2N3O3/c1-5-12-40(13-6-2,35(43)29-16-25(8-4)15-28(20-29)34(38)42)32(19-27-17-30(36)21-31(37)18-27)33(41)23-39-22-26-11-9-10-24(7-3)14-26/h3-4,9-11,14-18,20-21,32-33,39,41H,5-6,12-13,19,22-23H2,1-2H3,(H-,38,42)/p+1/t32-,33+/m0/s1
InChIKeyWLAAFGORSWHWCP-JHOUSYSJSA-O
XLogP4.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
CID 158756822
3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90812291
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87828574
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide
CID 87514567
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
CID 10326641
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
CID 57487411
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium?
The IUPAC name of (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium (CID 87827295) is (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium.
What is the SMILES notation for (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium?
The canonical SMILES for (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium is C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)[N+](CCC)(CCC)C(=O)c2cc(C#C)cc(C(N)=O)c2)c1.
What is the InChIKey of (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium?
The InChIKey is WLAAFGORSWHWCP-JHOUSYSJSA-O. The full InChI is InChI=1S/C35H37F2N3O3/c1-5-12-40(13-6-2,35(43)29-16-25(8-4)15-28(20-29)34(38)42)32(19-27-17-30(36)21-31(37)18-27)33(41)23-39-22-26-11-9-10-24(7-3)14-26/h3-4,9-11,14-18,20-21,32-33,39,41H,5-6,12-13,19,22-23H2,1-2H3,(H-,38,42)/p+1/t32-,33+/m0/s1.
What are the key properties of (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium?
(3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium has a molecular weight of 586.70 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-5-ethynylbenzoyl)-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-dipropylazanium is sourced from PubChem (CID 87827295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).