(2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid

C84H118N10O33S2 — CID 159236859

About (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid

(2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid (PubChem CID 159236859) has the molecular formula C84H118N10O33S2 and a molecular weight of 1860.04 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid
• PubChem CID: 159236859
• Molecular Formula: C84H118N10O33S2
• Molecular Weight: 1860.04 g/mol
• Exact Mass: 1858.73
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C84H118N10O33S2/c1-6-80(123)31-43-32-82(40-126-41-95,70-47(19-23-93(37-43)39-80)46-11-8-9-12-50(46)90-70)49-29-48-53(30-59(49)125-5)92(4)77-83(48)21-24-94-22-10-20-81(7-2,76(83)94)78(121)84(77,124)60(102)36-88-79(122)127-25-26-128-129-38-45(72(113)114)28-55(98)52(15-18-63(105)87-35-58(101)66(108)69(111)75(119)120)91-71(112)44(13-16-61(103)85-33-56(99)64(106)67(109)73(115)116)27-54(97)51(89-42(3)96)14-17-62(104)86-34-57(100)65(107)68(110)74(117)118/h8-12,20,29-30,41,43-45,51-52,56-58,64-69,76-78,90,99-101,106-111,121,123-124H,6-7,13-19,21-28,31-40H2,1-5H3,(H,85,103)(H,86,104)(H,87,105)(H,88,122)(H,89,96)(H,91,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t43-,44-,45+,51+,52+,56+,57+,58+,64-,65-,66-,67+,68+,69+,76+,77-,78-,80+,81-,82+,83-,84+/m1/s1
• InChIKey: QMTGHGYCBDKPEL-BYNBGXOFSA-N
• XLogP: -4.66
• TPSA: 688.04 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.04
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid (CID 159236859) is (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O)NC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid?

The InChIKey is QMTGHGYCBDKPEL-BYNBGXOFSA-N. The full InChI is InChI=1S/C84H118N10O33S2/c1-6-80(123)31-43-32-82(40-126-41-95,70-47(19-23-93(37-43)39-80)46-11-8-9-12-50(46)90-70)49-29-48-53(30-59(49)125-5)92(4)77-83(48)21-24-94-22-10-20-81(7-2,76(83)94)78(121)84(77,124)60(102)36-88-79(122)127-25-26-128-129-38-45(72(113)114)28-55(98)52(15-18-63(105)87-35-58(101)66(108)69(111)75(119)120)91-71(112)44(13-16-61(103)85-33-56(99)64(106)67(109)73(115)116)27-54(97)51(89-42(3)96)14-17-62(104)86-34-57(100)65(107)68(110)74(117)118/h8-12,20,29-30,41,43-45,51-52,56-58,64-69,76-78,90,99-101,106-111,121,123-124H,6-7,13-19,21-28,31-40H2,1-5H3,(H,85,103)(H,86,104)(H,87,105)(H,88,122)(H,89,96)(H,91,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t43-,44-,45+,51+,52+,56+,57+,58+,64-,65-,66-,67+,68+,69+,76+,77-,78-,80+,81-,82+,83-,84+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid?

(2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid has a molecular weight of 1860.04 g/mol, XLogP of -4.66, 50 rotatable bonds, 23 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid is sourced from PubChem (CID 159236859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).