(2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid

C81H106N10O20S3 — CID 59623891

About (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid

(2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 59623891) has the molecular formula C81H106N10O20S3 and a molecular weight of 1635.99 g/mol. Its IUPAC name is (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 59623891
• Molecular Formula: C81H106N10O20S3
• Molecular Weight: 1635.99 g/mol
• Exact Mass: 1634.67
• IUPAC Name: (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CNC(=O)CCSCC5c6ccccc6-c6ccccc65)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C81H106N10O20S3/c1-7-77(107)36-46-37-80(75(105)110-6,67-52(24-29-90(40-46)44-77)51-20-13-14-21-56(51)84-67)55-34-54-59(35-62(55)109-5)89(4)72-79(54)27-30-91-28-15-26-78(8-2,71(79)91)73(103)81(72,108)74(104)87-88-76(106)111-31-33-113-114-43-58(70(101)102)86-69(100)57(85-68(99)45(3)22-23-63(95)83-39-60(93)65(97)66(98)61(94)41-92)38-82-64(96)25-32-112-42-53-49-18-11-9-16-47(49)48-17-10-12-19-50(48)53/h9-21,26,34-35,45-46,53,57-58,60-61,65-66,71-73,84,92-94,97-98,103,107-108H,7-8,22-25,27-33,36-44H2,1-6H3,(H,82,96)(H,83,95)(H,85,99)(H,86,100)(H,87,104)(H,88,106)(H,101,102)/t45-,46+,57-,58-,60-,61+,65+,66+,71-,72+,73+,77-,78+,79+,80-,81-/m0/s1
• InChIKey: DUSDNORUEVTZJC-YLBPZSCHSA-N
• XLogP: 2.46
• TPSA: 444.01 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.99
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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 (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid (CID 59623891) is (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CNC(=O)CCSCC5c6ccccc6-c6ccccc65)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is DUSDNORUEVTZJC-YLBPZSCHSA-N. The full InChI is InChI=1S/C81H106N10O20S3/c1-7-77(107)36-46-37-80(75(105)110-6,67-52(24-29-90(40-46)44-77)51-20-13-14-21-56(51)84-67)55-34-54-59(35-62(55)109-5)89(4)72-79(54)27-30-91-28-15-26-78(8-2,71(79)91)73(103)81(72,108)74(104)87-88-76(106)111-31-33-113-114-43-58(70(101)102)86-69(100)57(85-68(99)45(3)22-23-63(95)83-39-60(93)65(97)66(98)61(94)41-92)38-82-64(96)25-32-112-42-53-49-18-11-9-16-47(49)48-17-10-12-19-50(48)53/h9-21,26,34-35,45-46,53,57-58,60-61,65-66,71-73,84,92-94,97-98,103,107-108H,7-8,22-25,27-33,36-44H2,1-6H3,(H,82,96)(H,83,95)(H,85,99)(H,86,100)(H,87,104)(H,88,106)(H,101,102)/t45-,46+,57-,58-,60-,61+,65+,66+,71-,72+,73+,77-,78+,79+,80-,81-/m0/s1.

What are the key properties of (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid?

(2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 1635.99 g/mol, XLogP of 2.46, 33 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-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]-2-[[(2S)-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 59623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).