(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C30H39F3N4O5 — CID 25181250

IUPAC(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38N4O3.C2HF3O2/c1-19(29-5)25(33)31-24(28(2,3)4)27(35)32-18-12-17-22(32)26(34)30-23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;3-2(4,5)1(6)7/h6-11,13-16,19,22-24,29H,12,17-18H2,1-5H3,(H,30,34)(H,31,33);(H,6,7)/t19?,22-,24+;/m0./s1
InChIKeyQMWLWJNTVLGEOM-MEKFDUNMSA-N
MW592.66 g/mol
LogP3.66
Rot. Bonds8

About (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25181250) has the molecular formula C30H39F3N4O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25181250
Molecular FormulaC30H39F3N4O5
Molecular Weight592.66 g/mol
Exact Mass592.29
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38N4O3.C2HF3O2/c1-19(29-5)25(33)31-24(28(2,3)4)27(35)32-18-12-17-22(32)26(34)30-23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;3-2(4,5)1(6)7/h6-11,13-16,19,22-24,29H,12,17-18H2,1-5H3,(H,30,34)(H,31,33);(H,6,7)/t19?,22-,24+;/m0./s1
InChIKeyQMWLWJNTVLGEOM-MEKFDUNMSA-N
XLogP3.66
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754886
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
L-Alanyl-L-valyl-N-(diphenylmethyl)-L-prolinamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 11395933
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138062
(3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138065
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11166638
(2S)-1-[(2S)-3,3-dimethyl-2-[(2R)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11351234
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
(3S,6S,10aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138061

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25181250) is (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QMWLWJNTVLGEOM-MEKFDUNMSA-N. The full InChI is InChI=1S/C28H38N4O3.C2HF3O2/c1-19(29-5)25(33)31-24(28(2,3)4)27(35)32-18-12-17-22(32)26(34)30-23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;3-2(4,5)1(6)7/h6-11,13-16,19,22-24,29H,12,17-18H2,1-5H3,(H,30,34)(H,31,33);(H,6,7)/t19?,22-,24+;/m0./s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.66 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25181250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).