(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid

C88H136N10O25S — CID 167555955

About (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid

(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid (PubChem CID 167555955) has the molecular formula C88H136N10O25S and a molecular weight of 1766.17 g/mol. Its IUPAC name is (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid
• PubChem CID: 167555955
• Molecular Formula: C88H136N10O25S
• Molecular Weight: 1766.17 g/mol
• Exact Mass: 1764.94
• IUPAC Name: (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)CCn2c(CN(C)NC)cc3cccnc32)CS(=O)(=O)O)C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C
• InChI: InChI=1S/C88H136N10O25S/c1-18-54(8)77(71(117-16)46-74(105)98-34-23-27-66(98)82(118-17)57(11)67(101)40-55(9)78(106)59-24-20-19-21-25-59)95(14)86(112)64(51(2)3)45-69(103)76(53(6)7)96(15)88(113)121-49-58-28-29-65(70(42-58)122-87-81(109)80(108)79(107)72(48-99)123-87)92-84(110)56(10)41-68(102)75(52(4)5)93-73(104)31-36-119-38-39-120-37-33-91-85(111)61(50-124(114,115)116)44-63(100)30-35-97-62(47-94(13)89-12)43-60-26-22-32-90-83(60)97/h19-22,24-26,28-29,32,42-43,51-57,61,64,66,71-72,75-82,87,89,99,106-109H,18,23,27,30-31,33-41,44-50H2,1-17H3,(H,91,111)(H,92,110)(H,93,104)(H,114,115,116)/t54-,55-,56+,57-,61-,64-,66-,71+,72+,75-,76-,77-,78+,79+,80-,81+,82+,87+/m0/s1
• InChIKey: LIJWFIQLHYMBDQ-QPBDTCISSA-N
• XLogP: 5.62
• TPSA: 469.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.17
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The IUPAC name of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid (CID 167555955) is (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)CCn2c(CN(C)NC)cc3cccnc32)CS(=O)(=O)O)C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.

What is the InChIKey of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The InChIKey is LIJWFIQLHYMBDQ-QPBDTCISSA-N. The full InChI is InChI=1S/C88H136N10O25S/c1-18-54(8)77(71(117-16)46-74(105)98-34-23-27-66(98)82(118-17)57(11)67(101)40-55(9)78(106)59-24-20-19-21-25-59)95(14)86(112)64(51(2)3)45-69(103)76(53(6)7)96(15)88(113)121-49-58-28-29-65(70(42-58)122-87-81(109)80(108)79(107)72(48-99)123-87)92-84(110)56(10)41-68(102)75(52(4)5)93-73(104)31-36-119-38-39-120-37-33-91-85(111)61(50-124(114,115)116)44-63(100)30-35-97-62(47-94(13)89-12)43-60-26-22-32-90-83(60)97/h19-22,24-26,28-29,32,42-43,51-57,61,64,66,71-72,75-82,87,89,99,106-109H,18,23,27,30-31,33-41,44-50H2,1-17H3,(H,91,111)(H,92,110)(H,93,104)(H,114,115,116)/t54-,55-,56+,57-,61-,64-,66-,71+,72+,75-,76-,77-,78+,79+,80-,81+,82+,87+/m0/s1.

What are the key properties of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid has a molecular weight of 1766.17 g/mol, XLogP of 5.62, 54 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 167555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).