(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid

C30H35F6N3O5S — CID 173123490

IUPAC(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NCCN1CCC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F3N3O3S.C2HF3O2/c29-28(30,31)25(35)20-38-17-7-12-24(27(37)33-26(36)18-21-8-3-1-4-9-21)32-14-16-34-15-13-23(19-34)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23-24,32H,7,12-20H2,(H,33,36,37);(H,6,7)/t23?,24-;/m0./s1
InChIKeyAOHBVMKTCQLOBW-ZAPAOSNUSA-N
MW663.68 g/mol
LogP4.60
Rot. Bonds14

About (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid

(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 173123490) has the molecular formula C30H35F6N3O5S and a molecular weight of 663.68 g/mol. Its IUPAC name is (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID173123490
Molecular FormulaC30H35F6N3O5S
Molecular Weight663.68 g/mol
Exact Mass663.22
IUPAC Name(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NCCN1CCC(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34F3N3O3S.C2HF3O2/c29-28(30,31)25(35)20-38-17-7-12-24(27(37)33-26(36)18-21-8-3-1-4-9-21)32-14-16-34-15-13-23(19-34)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23-24,32H,7,12-20H2,(H,33,36,37);(H,6,7)/t23?,24-;/m0./s1
InChIKeyAOHBVMKTCQLOBW-ZAPAOSNUSA-N
XLogP4.60
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.68
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87698826
(2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 91218610
N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide
CID 91324993
(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68935168
2-[(3R)-3-phenylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95317472
(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
CID 173123482
6-(3-phenylpyrrolidin-1-yl)hexan-2-ol
CID 62133412
2-amino-2-methyl-4-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 62131421
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
3,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]butan-1-amine
CID 62559929
N-[(2R)-3-methylbutan-2-yl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95280817
4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11620339

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid (CID 173123490) is (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NCCN1CCC(c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AOHBVMKTCQLOBW-ZAPAOSNUSA-N. The full InChI is InChI=1S/C28H34F3N3O3S.C2HF3O2/c29-28(30,31)25(35)20-38-17-7-12-24(27(37)33-26(36)18-21-8-3-1-4-9-21)32-14-16-34-15-13-23(19-34)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,23-24,32H,7,12-20H2,(H,33,36,37);(H,6,7)/t23?,24-;/m0./s1.
What are the key properties of (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 663.68 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173123490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).