(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C51H64F2N8O7S — CID 155011762

IUPAC(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C51H64F2N8O7S/c1-33(54-2)47(63)58-44(36-19-10-5-11-20-36)50(66)61-26-14-21-40(61)48(64)59-45(42(34-15-6-3-7-16-34)35-17-8-4-9-18-35)49(65)56-25-13-12-24-55-41(62)31-68-46-37(22-23-38(52)43(46)53)39-32-69-51(57-39)60-27-29-67-30-28-60/h3-4,6-9,15-18,22-23,32-33,36,40,42,44-45,54H,5,10-14,19-21,24-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,63)(H,59,64)/t33?,40-,44?,45?/m0/s1
InChIKeyDAAWVELIOAKWIK-KNVUESFUSA-N
MW971.18 g/mol
LogP5.30
Rot. Bonds21

About (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 155011762) has the molecular formula C51H64F2N8O7S and a molecular weight of 971.18 g/mol. Its IUPAC name is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID155011762
Molecular FormulaC51H64F2N8O7S
Molecular Weight971.18 g/mol
Exact Mass970.46
IUPAC Name(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C51H64F2N8O7S/c1-33(54-2)47(63)58-44(36-19-10-5-11-20-36)50(66)61-26-14-21-40(61)48(64)59-45(42(34-15-6-3-7-16-34)35-17-8-4-9-18-35)49(65)56-25-13-12-24-55-41(62)31-68-46-37(22-23-38(52)43(46)53)39-32-69-51(57-39)60-27-29-67-30-28-60/h3-4,6-9,15-18,22-23,32-33,36,40,42,44-45,54H,5,10-14,19-21,24-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,63)(H,59,64)/t33?,40-,44?,45?/m0/s1
InChIKeyDAAWVELIOAKWIK-KNVUESFUSA-N
XLogP5.30
TPSA183.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 155011762) is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is DAAWVELIOAKWIK-KNVUESFUSA-N. The full InChI is InChI=1S/C51H64F2N8O7S/c1-33(54-2)47(63)58-44(36-19-10-5-11-20-36)50(66)61-26-14-21-40(61)48(64)59-45(42(34-15-6-3-7-16-34)35-17-8-4-9-18-35)49(65)56-25-13-12-24-55-41(62)31-68-46-37(22-23-38(52)43(46)53)39-32-69-51(57-39)60-27-29-67-30-28-60/h3-4,6-9,15-18,22-23,32-33,36,40,42,44-45,54H,5,10-14,19-21,24-31H2,1-2H3,(H,55,62)(H,56,65)(H,58,63)(H,59,64)/t33?,40-,44?,45?/m0/s1.
What are the key properties of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 971.18 g/mol, XLogP of 5.30, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155011762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).