(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C37H37N5O3S — CID 135178386

IUPAC(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCN1CCc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1
InChIInChI=1S/C37H37N5O3S/c1-4-13-41-15-12-31-33(21-41)46-36(40-31)30-10-6-8-28(23(30)3)27-7-5-9-29(22(27)2)35-39-32-17-24(16-26(18-38)34(32)45-35)19-42-14-11-25(20-42)37(43)44/h5-10,16-17,25H,4,11-15,19-21H2,1-3H3,(H,43,44)/t25-/m1/s1
InChIKeyFVPYLNJOJMGNCB-RUZDIDTESA-N
MW631.80 g/mol
LogP7.45
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135178386) has the molecular formula C37H37N5O3S and a molecular weight of 631.80 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135178386
Molecular FormulaC37H37N5O3S
Molecular Weight631.80 g/mol
Exact Mass631.26
IUPAC Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCN1CCc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1
InChIInChI=1S/C37H37N5O3S/c1-4-13-41-15-12-31-33(21-41)46-36(40-31)30-10-6-8-28(23(30)3)27-7-5-9-29(22(27)2)35-39-32-17-24(16-26(18-38)34(32)45-35)19-42-14-11-25(20-42)37(43)44/h5-10,16-17,25H,4,11-15,19-21H2,1-3H3,(H,43,44)/t25-/m1/s1
InChIKeyFVPYLNJOJMGNCB-RUZDIDTESA-N
XLogP7.45
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175924629
2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 139338425
(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
(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135176414
1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147956
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176354
(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 176719221
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135178386) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is CCCN1CCc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1.
What is the InChIKey of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FVPYLNJOJMGNCB-RUZDIDTESA-N. The full InChI is InChI=1S/C37H37N5O3S/c1-4-13-41-15-12-31-33(21-41)46-36(40-31)30-10-6-8-28(23(30)3)27-7-5-9-29(22(27)2)35-39-32-17-24(16-26(18-38)34(32)45-35)19-42-14-11-25(20-42)37(43)44/h5-10,16-17,25H,4,11-15,19-21H2,1-3H3,(H,43,44)/t25-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 631.80 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135178386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).