About (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 159837045) has the molecular formula C115H116Cl10N20O33S
and a molecular weight of 2692.90 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 159837045) is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@@H]2CCC(=O)N2)C(=O)O)c(Cl)c1.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@@H]2CCCCN2)C(=O)O)c(Cl)c1.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@@H]2CSCN2)C(=O)O)c(Cl)c1.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@H]2CCC(=O)N2)C(=O)O)c(Cl)c1.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)[C@H]2C[C@H](O)CN2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is NOFFJVUWOUQOCK-AUACCXFYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6.2C23H22Cl2N4O7.C23H24Cl2N4O7.C22H22Cl2N4O6S/c25-16-10-14(12-28-20(31)7-6-15-4-3-9-36-15)11-17(26)21(16)23(33)30-19(24(34)35)13-29-22(32)18-5-1-2-8-27-18;2*24-14-8-12(10-26-18(30)5-3-13-2-1-7-36-13)9-15(25)20(14)22(33)29-17(23(34)35)11-27-21(32)16-4-6-19(31)28-16;24-15-6-12(9-27-19(31)4-3-14-2-1-5-36-14)7-16(25)20(15)22(33)29-18(23(34)35)11-28-21(32)17-8-13(30)10-26-17;23-14-6-12(8-25-18(29)4-3-13-2-1-5-34-13)7-15(24)19(14)21(31)28-16(22(32)33)9-26-20(30)17-10-35-11-27-17/h3-4,6-7,9-11,18-19,27H,1-2,5,8,12-13H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35);2*1-3,5,7-9,16-17H,4,6,10-11H2,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35);1-7,13,17-18,26,30H,8-11H2,(H,27,31)(H,28,32)(H,29,33)(H,34,35);1-7,16-17,27H,8-11H2,(H,25,29)(H,26,30)(H,28,31)(H,32,33)/b7-6+;2*5-3+;2*4-3+/t18-,19-;16-,17+;16-,17-;13-,17+,18-;16-,17-/m01000/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 2692.90 g/mol, XLogP of 8.16, 50 rotatable bonds, 26 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159837045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).