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

C30H30Cl2N8O5S — CID 59985281

IUPAC(2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cncnc3N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCO)n21
InChIInChI=1S/C30H30Cl2N8O5S/c1-30(14-18-4-6-19(7-5-18)23-15-34-17-37-26(23)33)28(43)39(22-12-20(31)11-21(32)13-22)29-36-16-25(40(29)30)46(44,45)38-9-2-3-24(38)27(42)35-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,35,42)(H2,33,34,37)/t24-,30+/m0/s1
InChIKeyJNIQFSZGDQQWNC-QABMSTFYSA-N
MW685.59 g/mol
LogP3.13
Rot. Bonds9

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

(2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 59985281) has the molecular formula C30H30Cl2N8O5S and a molecular weight of 685.59 g/mol. Its IUPAC name is (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
PubChem CID59985281
Molecular FormulaC30H30Cl2N8O5S
Molecular Weight685.59 g/mol
Exact Mass684.14
IUPAC Name(2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cncnc3N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCO)n21
InChIInChI=1S/C30H30Cl2N8O5S/c1-30(14-18-4-6-19(7-5-18)23-15-34-17-37-26(23)33)28(43)39(22-12-20(31)11-21(32)13-22)29-36-16-25(40(29)30)46(44,45)38-9-2-3-24(38)27(42)35-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,35,42)(H2,33,34,37)/t24-,30+/m0/s1
InChIKeyJNIQFSZGDQQWNC-QABMSTFYSA-N
XLogP3.13
TPSA176.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.59
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-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)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (CID 59985281) is (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-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)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is C[C@@]1(Cc2ccc(-c3cncnc3N)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)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is JNIQFSZGDQQWNC-QABMSTFYSA-N. The full InChI is InChI=1S/C30H30Cl2N8O5S/c1-30(14-18-4-6-19(7-5-18)23-15-34-17-37-26(23)33)28(43)39(22-12-20(31)11-21(32)13-22)29-36-16-25(40(29)30)46(44,45)38-9-2-3-24(38)27(42)35-8-10-41/h4-7,11-13,15-17,24,41H,2-3,8-10,14H2,1H3,(H,35,42)(H2,33,34,37)/t24-,30+/m0/s1.
What are the key properties of (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 685.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-5-[[4-(4-aminopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59985281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).