(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

C30H28Cl2FN7O5S — CID 91212813

IUPAC(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cnc(F)nc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCO)n21
InChIInChI=1S/C30H28Cl2FN7O5S/c1-30(14-18-4-6-19(7-5-18)20-15-35-28(33)36-16-20)27(43)39(23-12-21(31)11-22(32)13-23)29-37-17-25(40(29)30)46(44,45)38-9-2-3-24(38)26(42)34-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,34,42)/t24-,30+/m0/s1
InChIKeyLDOBFXKBJONDDR-QABMSTFYSA-N
MW688.57 g/mol
LogP3.68
Rot. Bonds9

About (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 91212813) has the molecular formula C30H28Cl2FN7O5S and a molecular weight of 688.57 g/mol. Its IUPAC name is (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
PubChem CID91212813
Molecular FormulaC30H28Cl2FN7O5S
Molecular Weight688.57 g/mol
Exact Mass687.12
IUPAC Name(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cnc(F)nc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCO)n21
InChIInChI=1S/C30H28Cl2FN7O5S/c1-30(14-18-4-6-19(7-5-18)20-15-35-28(33)36-16-20)27(43)39(23-12-21(31)11-22(32)13-23)29-37-17-25(40(29)30)46(44,45)38-9-2-3-24(38)26(42)34-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,34,42)/t24-,30+/m0/s1
InChIKeyLDOBFXKBJONDDR-QABMSTFYSA-N
XLogP3.68
TPSA150.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (CID 91212813) is (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is C[C@@]1(Cc2ccc(-c3cnc(F)nc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCO)n21.
What is the InChIKey of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is LDOBFXKBJONDDR-QABMSTFYSA-N. The full InChI is InChI=1S/C30H28Cl2FN7O5S/c1-30(14-18-4-6-19(7-5-18)20-15-35-28(33)36-16-20)27(43)39(23-12-21(31)11-22(32)13-23)29-37-17-25(40(29)30)46(44,45)38-9-2-3-24(38)26(42)34-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,34,42)/t24-,30+/m0/s1.
What are the key properties of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 688.57 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).