(4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C81H110N14O26S2 — CID 160903870

About (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 160903870) has the molecular formula C81H110N14O26S2 and a molecular weight of 1759.98 g/mol. Its IUPAC name is (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 160903870
• Molecular Formula: C81H110N14O26S2
• Molecular Weight: 1759.98 g/mol
• Exact Mass: 1758.72
• IUPAC Name: (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCC(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@@H](C)C(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)C[C@H]7CCCN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O
• InChI: InChI=1S/C81H110N14O26S2/c1-7-13-57(98)82-51(32-44-38-94(89-85-44)24-26-117-71-62(103)58(99)60(101)64(120-71)69(108)109)54(96)30-41(3)67(105)84-52(33-45-39-95(90-86-45)25-27-118-72-63(104)59(100)61(102)65(121-72)70(110)111)55(97)31-43(68(106)107)40-123-122-29-28-119-77(114)88-87-76(113)81(115)74-80(19-23-93-21-12-18-79(8-2,73(80)93)75(81)112)48-34-49(56(116-6)35-53(48)91(74)5)78(4)36-42-14-11-20-92(37-42)22-17-47-46-15-9-10-16-50(46)83-66(47)78/h9-10,12,15-16,18,34-35,38-39,41-43,51-52,58-65,71-75,83,99-104,112,115H,7-8,11,13-14,17,19-33,36-37,40H2,1-6H3,(H,82,98)(H,84,105)(H,87,113)(H,88,114)(H,106,107)(H,108,109)(H,110,111)/t41-,42-,43+,51+,52+,58+,59+,60?,61?,62+,63+,64?,65?,71?,72?,73+,74-,75-,78-,79-,80-,81+/m1/s1
• InChIKey: DJJAHPMLEIKKGN-VAKSKARPSA-N
• XLogP: -1.01
• TPSA: 566.59 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.98
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 160903870) is (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCC(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@@H](C)C(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)C[C@H]7CCCN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.

What is the InChIKey of (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DJJAHPMLEIKKGN-VAKSKARPSA-N. The full InChI is InChI=1S/C81H110N14O26S2/c1-7-13-57(98)82-51(32-44-38-94(89-85-44)24-26-117-71-62(103)58(99)60(101)64(120-71)69(108)109)54(96)30-41(3)67(105)84-52(33-45-39-95(90-86-45)25-27-118-72-63(104)59(100)61(102)65(121-72)70(110)111)55(97)31-43(68(106)107)40-123-122-29-28-119-77(114)88-87-76(113)81(115)74-80(19-23-93-21-12-18-79(8-2,73(80)93)75(81)112)48-34-49(56(116-6)35-53(48)91(74)5)78(4)36-42-14-11-20-92(37-42)22-17-47-46-15-9-10-16-50(46)83-66(47)78/h9-10,12,15-16,18,34-35,38-39,41-43,51-52,58-65,71-75,83,99-104,112,115H,7-8,11,13-14,17,19-33,36-37,40H2,1-6H3,(H,82,98)(H,84,105)(H,87,113)(H,88,114)(H,106,107)(H,108,109)(H,110,111)/t41-,42-,43+,51+,52+,58+,59+,60?,61?,62+,63+,64?,65?,71?,72?,73+,74-,75-,78-,79-,80-,81+/m1/s1.

What are the key properties of (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1759.98 g/mol, XLogP of -1.01, 36 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-6-[2-[4-[(2S,5R)-2-(butanoylamino)-6-[[(2S,5R)-5-carboxy-1-[1-[2-[(3S,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-6-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-4-[(13R,15R)-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-5-methyl-3,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160903870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).