(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C34H41FN4O4 — CID 166861805

IUPAC(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](c2cccc(F)c2)C(O)C1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C34H41FN4O4/c1-21(2)29(38-32(41)22(3)36-4)34(43)39-20-28(25-16-11-17-26(35)18-25)31(40)30(39)33(42)37-19-27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-18,21-22,27-31,36,40H,19-20H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30?,31?/m0/s1
InChIKeyTTWDZSQPRWZYFL-JNZBFXDSSA-N
MW588.72 g/mol
LogP3.18
Rot. Bonds11

About (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166861805) has the molecular formula C34H41FN4O4 and a molecular weight of 588.72 g/mol. Its IUPAC name is (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID166861805
Molecular FormulaC34H41FN4O4
Molecular Weight588.72 g/mol
Exact Mass588.31
IUPAC Name(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](c2cccc(F)c2)C(O)C1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C34H41FN4O4/c1-21(2)29(38-32(41)22(3)36-4)34(43)39-20-28(25-16-11-17-26(35)18-25)31(40)30(39)33(42)37-19-27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-18,21-22,27-31,36,40H,19-20H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30?,31?/m0/s1
InChIKeyTTWDZSQPRWZYFL-JNZBFXDSSA-N
XLogP3.18
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.72
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90070335
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 142708783
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 144572630
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 123498760
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 166861805) is (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](c2cccc(F)c2)C(O)C1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is TTWDZSQPRWZYFL-JNZBFXDSSA-N. The full InChI is InChI=1S/C34H41FN4O4/c1-21(2)29(38-32(41)22(3)36-4)34(43)39-20-28(25-16-11-17-26(35)18-25)31(40)30(39)33(42)37-19-27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-18,21-22,27-31,36,40H,19-20H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30?,31?/m0/s1.
What are the key properties of (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166861805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).