(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C31H57F2N7O7S — CID 70337434

IUPAC(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCN1CCOCC1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C31H57F2N7O7S/c1-30(2,3)23(20-38(7)48(8,45)46)36-29(44)37-25(31(4,5)6)28(43)40-14-9-11-22(40)27(42)35-21(19-24(32)33)26(41)34-12-10-13-39-15-17-47-18-16-39/h21-25H,9-20H2,1-8H3,(H,34,41)(H,35,42)(H2,36,37,44)/t21-,22-,23+,25+/m0/s1
InChIKeyXHGZDKJFPLENDP-LYGMZBLVSA-N
MW709.90 g/mol
LogP0.98
Rot. Bonds15

About (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70337434) has the molecular formula C31H57F2N7O7S and a molecular weight of 709.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70337434
Molecular FormulaC31H57F2N7O7S
Molecular Weight709.90 g/mol
Exact Mass709.40
IUPAC Name(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCN1CCOCC1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C31H57F2N7O7S/c1-30(2,3)23(20-38(7)48(8,45)46)36-29(44)37-25(31(4,5)6)28(43)40-14-9-11-22(40)27(42)35-21(19-24(32)33)26(41)34-12-10-13-39-15-17-47-18-16-39/h21-25H,9-20H2,1-8H3,(H,34,41)(H,35,42)(H2,36,37,44)/t21-,22-,23+,25+/m0/s1
InChIKeyXHGZDKJFPLENDP-LYGMZBLVSA-N
XLogP0.98
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.90
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70337434) is (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCN1CCOCC1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XHGZDKJFPLENDP-LYGMZBLVSA-N. The full InChI is InChI=1S/C31H57F2N7O7S/c1-30(2,3)23(20-38(7)48(8,45)46)36-29(44)37-25(31(4,5)6)28(43)40-14-9-11-22(40)27(42)35-21(19-24(32)33)26(41)34-12-10-13-39-15-17-47-18-16-39/h21-25H,9-20H2,1-8H3,(H,34,41)(H,35,42)(H2,36,37,44)/t21-,22-,23+,25+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 709.90 g/mol, XLogP of 0.98, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4,4-difluoro-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70337434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).