About (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid
(3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid (PubChem CID 158679817) has the molecular formula C170H234N18O62
and a molecular weight of 3521.81 g/mol. Its IUPAC name is (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid.
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid?
The IUPAC name of (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid (CID 158679817) is (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid?
The canonical SMILES for (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid is COCCOCCCC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@@H](CCC(=O)NO)NC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)C(CCC(=O)NO)CC(=O)[C@H](CCC(=O)NO)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)=O)CC(=O)O.COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)C(CCC(=O)OCc1ccccc1)CC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid?
The InChIKey is IEZACCSNBFZKSB-HSBSPZTCSA-N. The full InChI is InChI=1S/C96H116N2O25.C74H118N16O37/c1-66(2)52-81(98-96(115)79(53-67(3)99)59-88(106)107)87(105)57-77(40-46-92(111)121-63-71-30-17-8-18-31-71)85(103)55-75(38-44-90(109)119-61-69-26-13-6-14-27-69)83(101)54-74(37-43-89(108)118-60-68-24-11-5-12-25-68)84(102)56-76(39-45-91(110)120-62-70-28-15-7-16-29-70)86(104)58-78(41-47-93(112)122-64-72-32-19-9-20-33-72)95(114)97-80(82(100)36-23-49-117-51-50-116-4)42-48-94(113)123-65-73-34-21-10-22-35-73;1-38(2)30-51(80-70(111)45(31-39(3)91)37-68(108)109)57(97)35-43(10-20-61(101)84-119)55(95)33-41(8-18-59(99)82-117)53(93)32-40(7-17-58(98)81-116)54(94)34-42(9-19-60(100)83-118)56(96)36-44(11-21-62(102)85-120)69(110)76-47(13-23-64(104)87-122)72(113)78-49(15-25-66(106)89-124)74(115)79-50(16-26-67(107)90-125)73(114)77-48(14-24-65(105)88-123)71(112)75-46(12-22-63(103)86-121)52(92)6-5-27-127-29-28-126-4/h5-22,24-35,66,74-81H,23,36-65H2,1-4H3,(H,97,114)(H,98,115)(H,106,107);38,40-51,116-125H,5-37H2,1-4H3,(H,75,112)(H,76,110)(H,77,114)(H,78,113)(H,79,115)(H,80,111)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,108,109)/t74-,75-,76-,77?,78?,79+,80-,81-;40-,41?,42-,43-,44-,45?,46-,47-,48-,49-,50-,51-/m11/s1.
What are the key properties of (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid?
(3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid has a molecular weight of 3521.81 g/mol, XLogP of 7.86, 134 rotatable bonds, 30 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R,7R,10R,13R,16R,19R)-22-(hydroxyamino)-19-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(2R)-5-(hydroxyamino)-1-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetrakis[3-(hydroxyamino)-3-oxopropyl]-2-methyl-5,8,11,14,17,22-hexaoxodocosan-4-yl]carbamoyl]-5-oxohexanoic acid;(3S)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxohexanoic acid is sourced from PubChem (CID 158679817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).