N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide

C24H30F3N3O3 — CID 87970327

IUPACN-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1N(C=O)[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F
InChIInChI=1S/C24H30F3N3O3/c1-15(2)21(28)23(33)29-11-5-8-20(29)30(14-31)19(22(32)24(25,26)27)13-16-9-10-17-6-3-4-7-18(17)12-16/h3-4,6-7,9-10,12,14-15,19-22,32H,5,8,11,13,28H2,1-2H3/t19-,20+,21-,22-/m0/s1
InChIKeyYLSOMRUGCXHENH-LRSLUSHPSA-N
MW465.52 g/mol
LogP3.06
Rot. Bonds8

About N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide

N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide (PubChem CID 87970327) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide
PubChem CID87970327
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC NameN-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1N(C=O)[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F
InChIInChI=1S/C24H30F3N3O3/c1-15(2)21(28)23(33)29-11-5-8-20(29)30(14-31)19(22(32)24(25,26)27)13-16-9-10-17-6-3-4-7-18(17)12-16/h3-4,6-7,9-10,12,14-15,19-22,32H,5,8,11,13,28H2,1-2H3/t19-,20+,21-,22-/m0/s1
InChIKeyYLSOMRUGCXHENH-LRSLUSHPSA-N
XLogP3.06
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide
CID 87919055
(2R)-N-(2-aminoethyl)-2-[[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
CID 87704633
(2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
CID 87919977
(2S)-2-amino-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 84589154
(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride
CID 87704721
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
2-amino-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;(2R)-2-formamido-3-(4-phenylphenyl)propanamide
CID 163300688
(2S)-2-amino-3-methyl-N-(1-naphthalen-2-yl-3-oxopropan-2-yl)butanamide
CID 54434118
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 125134108
(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
CID 163300572
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide (CID 87970327) is N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1N(C=O)[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide?
The InChIKey is YLSOMRUGCXHENH-LRSLUSHPSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-15(2)21(28)23(33)29-11-5-8-20(29)30(14-31)19(22(32)24(25,26)27)13-16-9-10-17-6-3-4-7-18(17)12-16/h3-4,6-7,9-10,12,14-15,19-22,32H,5,8,11,13,28H2,1-2H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide?
N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide has a molecular weight of 465.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide is sourced from PubChem (CID 87970327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).