(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid

C33H32N6O4S — CID 166672883

IUPAC(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)c1C
InChIInChI=1S/C33H32N6O4S/c1-18-22(23-6-4-8-25(19(23)2)36-29(40)32-38-26-9-11-34-15-28(26)44-32)5-3-7-24(18)30-37-27-13-20(14-35-31(27)43-30)16-39-12-10-21(17-39)33(41)42/h3-8,13-14,21,34H,9-12,15-17H2,1-2H3,(H,36,40)(H,41,42)/t21-/m1/s1
InChIKeyNGBCDEGRVFEDBP-OAQYLSRUSA-N
MW608.72 g/mol
LogP5.43
Rot. Bonds7

About (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166672883) has the molecular formula C33H32N6O4S and a molecular weight of 608.72 g/mol. Its IUPAC name is (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID166672883
Molecular FormulaC33H32N6O4S
Molecular Weight608.72 g/mol
Exact Mass608.22
IUPAC Name(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)c1C
InChIInChI=1S/C33H32N6O4S/c1-18-22(23-6-4-8-25(19(23)2)36-29(40)32-38-26-9-11-34-15-28(26)44-32)5-3-7-24(18)30-37-27-13-20(14-35-31(27)43-30)16-39-12-10-21(17-39)33(41)42/h3-8,13-14,21,34H,9-12,15-17H2,1-2H3,(H,36,40)(H,41,42)/t21-/m1/s1
InChIKeyNGBCDEGRVFEDBP-OAQYLSRUSA-N
XLogP5.43
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 163910591
1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147921
(3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 166672790
1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 175878045
1-[[2-[3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135148127
1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135146000
(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-[[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
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-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;dihydrobromide
CID 155794534
(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
(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
(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 155393510

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid (CID 166672883) is (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)c1C.
What is the InChIKey of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NGBCDEGRVFEDBP-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32N6O4S/c1-18-22(23-6-4-8-25(19(23)2)36-29(40)32-38-26-9-11-34-15-28(26)44-32)5-3-7-24(18)30-37-27-13-20(14-35-31(27)43-30)16-39-12-10-21(17-39)33(41)42/h3-8,13-14,21,34H,9-12,15-17H2,1-2H3,(H,36,40)(H,41,42)/t21-/m1/s1.
What are the key properties of (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 608.72 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166672883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).