(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid

C26H26FN3O6S — CID 121460257

IUPAC(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3F)c(=O)c2=O)[C@H]2CCCS2)o1
InChIInChI=1S/C26H26FN3O6S/c1-13-9-10-17(36-13)20(18-8-4-12-37-18)29-22-21(23(31)24(22)32)28-15-6-2-5-14(19(15)27)25(33)30-11-3-7-16(30)26(34)35/h2,5-6,9-10,16,18,20,28-29H,3-4,7-8,11-12H2,1H3,(H,34,35)/t16-,18+,20+/m0/s1
InChIKeyVQWAXWSZIMEGNK-ILZDJORESA-N
MW527.57 g/mol
LogP3.80
Rot. Bonds8

About (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 121460257) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID121460257
Molecular FormulaC26H26FN3O6S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3F)c(=O)c2=O)[C@H]2CCCS2)o1
InChIInChI=1S/C26H26FN3O6S/c1-13-9-10-17(36-13)20(18-8-4-12-37-18)29-22-21(23(31)24(22)32)28-15-6-2-5-14(19(15)27)25(33)30-11-3-7-16(30)26(34)35/h2,5-6,9-10,16,18,20,28-29H,3-4,7-8,11-12H2,1H3,(H,34,35)/t16-,18+,20+/m0/s1
InChIKeyVQWAXWSZIMEGNK-ILZDJORESA-N
XLogP3.80
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 71526068
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 135286875
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-[[1-(5-methylfuran-2-yl)-2-(thiolan-2-yl)ethyl]amino]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]cyclobut-3-ene-1,2-dione
CID 123828932
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
methyl (2R)-1-[2-hydroxy-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797758
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 71526251
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid (CID 121460257) is (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid is Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3F)c(=O)c2=O)[C@H]2CCCS2)o1.
What is the InChIKey of (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VQWAXWSZIMEGNK-ILZDJORESA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-13-9-10-17(36-13)20(18-8-4-12-37-18)29-22-21(23(31)24(22)32)28-15-6-2-5-14(19(15)27)25(33)30-11-3-7-16(30)26(34)35/h2,5-6,9-10,16,18,20,28-29H,3-4,7-8,11-12H2,1H3,(H,34,35)/t16-,18+,20+/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-3-[[2-[[(R)-(5-methylfuran-2-yl)-[(2R)-thiolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121460257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).