(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid

C81H90FN11O30S2 — CID 158353154

IUPAC(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)c(F)c1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CCC)C(=O)N[C@H](CC(=O)O)C(=O)O)o2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C[C@H](O)C[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C22H25N3O8.C20H22FN3O7S.C20H23N3O7S.C19H20N2O8/c1-2-3-13(20(28)25-16(21(29)30)11-18(26)27)10-15-8-9-17(32-15)22(31)33-14-6-4-12(5-7-14)19(23)24;1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21;1-10(18(26)23-14(19(27)28)9-16(24)25)8-13-6-7-15(31-13)20(29)30-12-4-2-11(3-5-12)17(21)22;20-17(21)10-1-3-13(4-2-10)29-19(27)15-6-5-14(28-15)9-12(22)7-11(18(25)26)8-16(23)24/h4-9,13,16H,2-3,10-11H2,1H3,(H3,23,24)(H,25,28)(H,26,27)(H,29,30);2-5,7,9,13,19,28-29H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26);2-7,10,14,19,27-28H,8-9H2,1H3,(H3,21,22)(H,23,26)(H,24,25);1-6,11-12,22H,7-9H2,(H3,20,21)(H,23,24)(H,25,26)/t13?,16-;9?,13-;10?,14-;11-,12+/m1000/s1
InChIKeyGSOHVMXQPWFGKY-HHEDSCOFSA-N
MW1780.79 g/mol
LogP4.58
Rot. Bonds42

About (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid

(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid (PubChem CID 158353154) has the molecular formula C81H90FN11O30S2 and a molecular weight of 1780.79 g/mol. Its IUPAC name is (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid
PubChem CID158353154
Molecular FormulaC81H90FN11O30S2
Molecular Weight1780.79 g/mol
Exact Mass1779.53
IUPAC Name(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)c(F)c1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CCC)C(=O)N[C@H](CC(=O)O)C(=O)O)o2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C[C@H](O)C[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C22H25N3O8.C20H22FN3O7S.C20H23N3O7S.C19H20N2O8/c1-2-3-13(20(28)25-16(21(29)30)11-18(26)27)10-15-8-9-17(32-15)22(31)33-14-6-4-12(5-7-14)19(23)24;1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21;1-10(18(26)23-14(19(27)28)9-16(24)25)8-13-6-7-15(31-13)20(29)30-12-4-2-11(3-5-12)17(21)22;20-17(21)10-1-3-13(4-2-10)29-19(27)15-6-5-14(28-15)9-12(22)7-11(18(25)26)8-16(23)24/h4-9,13,16H,2-3,10-11H2,1H3,(H3,23,24)(H,25,28)(H,26,27)(H,29,30);2-5,7,9,13,19,28-29H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26);2-7,10,14,19,27-28H,8-9H2,1H3,(H3,21,22)(H,23,26)(H,24,25);1-6,11-12,22H,7-9H2,(H3,20,21)(H,23,24)(H,25,26)/t13?,16-;9?,13-;10?,14-;11-,12+/m1000/s1
InChIKeyGSOHVMXQPWFGKY-HHEDSCOFSA-N
XLogP4.58
TPSA743.21 Ų
H-Bond Donors22
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.79
LogP ≤ 54.58
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 158669528
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 74983039
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-sulfopropanoic acid;2,2,2-trifluoroacetic acid
CID 74983048
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
CID 53242119
(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 74983064
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
CID 159853910
(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid
CID 157354758

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid?
The IUPAC name of (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid (CID 158353154) is (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid.
What is the SMILES notation for (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid?
The canonical SMILES for (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)c(F)c1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CC(=O)O)C(O)O)s2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CCC)C(=O)N[C@H](CC(=O)O)C(=O)O)o2)cc1.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C[C@H](O)C[C@@H](CC(=O)O)C(=O)O)o2)cc1.
What is the InChIKey of (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid?
The InChIKey is GSOHVMXQPWFGKY-HHEDSCOFSA-N. The full InChI is InChI=1S/C22H25N3O8.C20H22FN3O7S.C20H23N3O7S.C19H20N2O8/c1-2-3-13(20(28)25-16(21(29)30)11-18(26)27)10-15-8-9-17(32-15)22(31)33-14-6-4-12(5-7-14)19(23)24;1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21;1-10(18(26)23-14(19(27)28)9-16(24)25)8-13-6-7-15(31-13)20(29)30-12-4-2-11(3-5-12)17(21)22;20-17(21)10-1-3-13(4-2-10)29-19(27)15-6-5-14(28-15)9-12(22)7-11(18(25)26)8-16(23)24/h4-9,13,16H,2-3,10-11H2,1H3,(H3,23,24)(H,25,28)(H,26,27)(H,29,30);2-5,7,9,13,19,28-29H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26);2-7,10,14,19,27-28H,8-9H2,1H3,(H3,21,22)(H,23,26)(H,24,25);1-6,11-12,22H,7-9H2,(H3,20,21)(H,23,24)(H,25,26)/t13?,16-;9?,13-;10?,14-;11-,12+/m1000/s1.
What are the key properties of (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid?
(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid has a molecular weight of 1780.79 g/mol, XLogP of 4.58, 42 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid is sourced from PubChem (CID 158353154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).