(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

C25H24Br2N4O4S — CID 70869679

IUPAC(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3cccnc3)N2C(=O)O)cc1Br)[C@@H]1CCc2sc(Br)nc21
InChIInChI=1S/C25H24Br2N4O4S/c26-17-11-13(3-6-18(17)29-23(33)16-5-8-20-21(16)30-24(27)36-20)10-15-4-7-19(31(15)25(34)35)22(32)14-2-1-9-28-12-14/h1-3,6,9,11-12,15-16,19,22,32H,4-5,7-8,10H2,(H,29,33)(H,34,35)/t15-,16+,19+,22?/m0/s1
InChIKeyALWISMODSNPTBO-UJOPOEGESA-N
MW636.37 g/mol
LogP5.52
Rot. Bonds6

About (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 70869679) has the molecular formula C25H24Br2N4O4S and a molecular weight of 636.37 g/mol. Its IUPAC name is (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID70869679
Molecular FormulaC25H24Br2N4O4S
Molecular Weight636.37 g/mol
Exact Mass633.99
IUPAC Name(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3cccnc3)N2C(=O)O)cc1Br)[C@@H]1CCc2sc(Br)nc21
InChIInChI=1S/C25H24Br2N4O4S/c26-17-11-13(3-6-18(17)29-23(33)16-5-8-20-21(16)30-24(27)36-20)10-15-4-7-19(31(15)25(34)35)22(32)14-2-1-9-28-12-14/h1-3,6,9,11-12,15-16,19,22,32H,4-5,7-8,10H2,(H,29,33)(H,34,35)/t15-,16+,19+,22?/m0/s1
InChIKeyALWISMODSNPTBO-UJOPOEGESA-N
XLogP5.52
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.37
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
CID 70869678
(4S)-2-bromo-N-[2-bromo-4-[[(2S,5R)-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 66924606
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58126657
(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
CID 70869681
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229
(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 70655897
benzyl (2S,5R)-2-phenyl-5-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 102028482
(2-ethylcyclohexyl)-pyridin-3-ylmethanol
CID 63863632
(6R)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carboxamide
CID 70792360
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 90206141
2-benzamido-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947066
pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105079451

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (CID 70869679) is (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3cccnc3)N2C(=O)O)cc1Br)[C@@H]1CCc2sc(Br)nc21.
What is the InChIKey of (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ALWISMODSNPTBO-UJOPOEGESA-N. The full InChI is InChI=1S/C25H24Br2N4O4S/c26-17-11-13(3-6-18(17)29-23(33)16-5-8-20-21(16)30-24(27)36-20)10-15-4-7-19(31(15)25(34)35)22(32)14-2-1-9-28-12-14/h1-3,6,9,11-12,15-16,19,22,32H,4-5,7-8,10H2,(H,29,33)(H,34,35)/t15-,16+,19+,22?/m0/s1.
What are the key properties of (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 636.37 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70869679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).