(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C47H57F4N5O9S — CID 134284142

IUPAC(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)C3(c4ccccc4F)CCCC3)C2)cc1
InChIInChI=1S/C47H57F4N5O9S/c1-30(2)40(41(57)47(50,51)45(61)52-19-20-55-21-23-65-24-22-55)54-42(58)39-27-35(66(62,63)29-31-13-15-34(64-3)16-14-31)28-56(39)43(59)38(26-32-9-8-10-33(48)25-32)53-44(60)46(17-6-7-18-46)36-11-4-5-12-37(36)49/h4-5,8-16,25,30,35,38-40H,6-7,17-24,26-29H2,1-3H3,(H,52,61)(H,53,60)(H,54,58)/t35-,38+,39+,40+/m1/s1
InChIKeyXKNQNCCWJFXKJZ-ZVARDNOSSA-N
MW944.06 g/mol
LogP3.89
Rot. Bonds19

About (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 134284142) has the molecular formula C47H57F4N5O9S and a molecular weight of 944.06 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID134284142
Molecular FormulaC47H57F4N5O9S
Molecular Weight944.06 g/mol
Exact Mass943.38
IUPAC Name(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)C3(c4ccccc4F)CCCC3)C2)cc1
InChIInChI=1S/C47H57F4N5O9S/c1-30(2)40(41(57)47(50,51)45(61)52-19-20-55-21-23-65-24-22-55)54-42(58)39-27-35(66(62,63)29-31-13-15-34(64-3)16-14-31)28-56(39)43(59)38(26-32-9-8-10-33(48)25-32)53-44(60)46(17-6-7-18-46)36-11-4-5-12-37(36)49/h4-5,8-16,25,30,35,38-40H,6-7,17-24,26-29H2,1-3H3,(H,52,61)(H,53,60)(H,54,58)/t35-,38+,39+,40+/m1/s1
InChIKeyXKNQNCCWJFXKJZ-ZVARDNOSSA-N
XLogP3.89
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500944.06
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 134284142) is (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)C3(c4ccccc4F)CCCC3)C2)cc1.
What is the InChIKey of (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is XKNQNCCWJFXKJZ-ZVARDNOSSA-N. The full InChI is InChI=1S/C47H57F4N5O9S/c1-30(2)40(41(57)47(50,51)45(61)52-19-20-55-21-23-65-24-22-55)54-42(58)39-27-35(66(62,63)29-31-13-15-34(64-3)16-14-31)28-56(39)43(59)38(26-32-9-8-10-33(48)25-32)53-44(60)46(17-6-7-18-46)36-11-4-5-12-37(36)49/h4-5,8-16,25,30,35,38-40H,6-7,17-24,26-29H2,1-3H3,(H,52,61)(H,53,60)(H,54,58)/t35-,38+,39+,40+/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 944.06 g/mol, XLogP of 3.89, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-1-[(2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134284142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).