(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C40H42N6O4S — CID 135147862

IUPAC(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)c1C
InChIInChI=1S/C40H42N6O4S/c1-23(2)44(6)21-35(47)46-19-33-34(20-46)51-38(43-33)31-12-8-10-29(25(31)4)28-9-7-11-30(24(28)3)37-42-32-16-26(15-27(17-41)36(32)50-37)18-45-14-13-40(5,22-45)39(48)49/h7-12,15-16,23H,13-14,18-22H2,1-6H3,(H,48,49)/t40-/m1/s1
InChIKeyLBIBYEQEMUPTBE-RRHRGVEJSA-N
MW702.88 g/mol
LogP7.25
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135147862) has the molecular formula C40H42N6O4S and a molecular weight of 702.88 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID135147862
Molecular FormulaC40H42N6O4S
Molecular Weight702.88 g/mol
Exact Mass702.30
IUPAC Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)c1C
InChIInChI=1S/C40H42N6O4S/c1-23(2)44(6)21-35(47)46-19-33-34(20-46)51-38(43-33)31-12-8-10-29(25(31)4)28-9-7-11-30(24(28)3)37-42-32-16-26(15-27(17-41)36(32)50-37)18-45-14-13-40(5,22-45)39(48)49/h7-12,15-16,23H,13-14,18-22H2,1-6H3,(H,48,49)/t40-/m1/s1
InChIKeyLBIBYEQEMUPTBE-RRHRGVEJSA-N
XLogP7.25
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

US10308644, Example 249
CID 135147867
US10308644, Example 72
CID 135146623
(3R)-1-[[7-cyano-2-[3-[2-cyano-3-[(1,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-carbonyl)amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 167379905
US10308644, Example 231
CID 135147760
US10308644, Example 66
CID 135147761
US10308644, Example 254
CID 135147765
US10308644, Example 65
CID 135147767
US10308644, Example 116
CID 135147768
US10308644, Example 223
CID 135147772
US10308644, Example 120
CID 135147781
US10308644, Example 112
CID 135147790
US10308644, Example 247
CID 135147816

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135147862) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LBIBYEQEMUPTBE-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H42N6O4S/c1-23(2)44(6)21-35(47)46-19-33-34(20-46)51-38(43-33)31-12-8-10-29(25(31)4)28-9-7-11-30(24(28)3)37-42-32-16-26(15-27(17-41)36(32)50-37)18-45-14-13-40(5,22-45)39(48)49/h7-12,15-16,23H,13-14,18-22H2,1-6H3,(H,48,49)/t40-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 702.88 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).