(2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid

C62H84N10O16S3 — CID 159921226

About (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid

(2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid (PubChem CID 159921226) has the molecular formula C62H84N10O16S3 and a molecular weight of 1321.61 g/mol. Its IUPAC name is (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid
• PubChem CID: 159921226
• Molecular Formula: C62H84N10O16S3
• Molecular Weight: 1321.61 g/mol
• Exact Mass: 1320.52
• IUPAC Name: (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc5cn(CCOS(=O)(=O)O)nn5)NC(=O)[C@H](C)CC(C)=O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C62H84N10O16S3/c1-8-59(81)31-38-30-58(5,50-42(15-19-70(32-38)35-59)41-13-10-11-14-45(41)63-50)44-28-43-47(29-49(44)86-7)69(6)54-61(43)17-20-71-18-12-16-60(9-2,53(61)71)55(78)62(54,82)56(79)66-67-57(80)87-23-24-89-90-34-39(52(76)77)26-48(74)46(64-51(75)36(3)25-37(4)73)27-40-33-72(68-65-40)21-22-88-91(83,84)85/h10-14,16,28-29,33,36,38-39,46,53-55,63,78,81-82H,8-9,15,17-27,30-32,34-35H2,1-7H3,(H,64,75)(H,66,79)(H,67,80)(H,76,77)(H,83,84,85)/t36-,38+,39+,46+,53+,54-,55-,58-,59+,60-,61-,62+/m1/s1
• InChIKey: IOZPONPZMIVPPP-LWQCUTGLSA-N
• XLogP: 3.65
• TPSA: 357.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid?

The IUPAC name of (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid (CID 159921226) is (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid.

What is the SMILES notation for (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid?

The canonical SMILES for (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](Cc5cn(CCOS(=O)(=O)O)nn5)NC(=O)[C@H](C)CC(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)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid?

The InChIKey is IOZPONPZMIVPPP-LWQCUTGLSA-N. The full InChI is InChI=1S/C62H84N10O16S3/c1-8-59(81)31-38-30-58(5,50-42(15-19-70(32-38)35-59)41-13-10-11-14-45(41)63-50)44-28-43-47(29-49(44)86-7)69(6)54-61(43)17-20-71-18-12-16-60(9-2,53(61)71)55(78)62(54,82)56(79)66-67-57(80)87-23-24-89-90-34-39(52(76)77)26-48(74)46(64-51(75)36(3)25-37(4)73)27-40-33-72(68-65-40)21-22-88-91(83,84)85/h10-14,16,28-29,33,36,38-39,46,53-55,63,78,81-82H,8-9,15,17-27,30-32,34-35H2,1-7H3,(H,64,75)(H,66,79)(H,67,80)(H,76,77)(H,83,84,85)/t36-,38+,39+,46+,53+,54-,55-,58-,59+,60-,61-,62+/m1/s1.

What are the key properties of (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid?

(2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid has a molecular weight of 1321.61 g/mol, XLogP of 3.65, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-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-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid is sourced from PubChem (CID 159921226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).