(2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate

C56H86N6O13 — CID 160707101

About (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate (PubChem CID 160707101) has the molecular formula C56H86N6O13 and a molecular weight of 1051.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate
• PubChem CID: 160707101
• Molecular Formula: C56H86N6O13
• Molecular Weight: 1051.33 g/mol
• Exact Mass: 1050.63
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate
• 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](Cc1c[nH]c2ccccc12)C(=O)N1CC(O)CO1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)CCCCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C56H86N6O13/c1-12-36(6)53(59(9)56(71)42(34(2)3)29-46(65)52(35(4)5)58(8)25-17-13-14-22-51(69)75-62-48(66)23-24-49(62)67)47(72-10)30-50(68)60-26-18-21-44(60)54(73-11)37(7)45(64)28-38(55(70)61-32-40(63)33-74-61)27-39-31-57-43-20-16-15-19-41(39)43/h15-16,19-20,31,34-38,40,42,44,47,52-54,57,63H,12-14,17-18,21-30,32-33H2,1-11H3/t36-,37-,38+,40?,42-,44-,47+,52?,53-,54+/m0/s1
• InChIKey: RRJHBHAFDHBMCZ-XSIXHHMQSA-N
• XLogP: 5.70
• TPSA: 225.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.33
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate (CID 160707101) is (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate 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](Cc1c[nH]c2ccccc12)C(=O)N1CC(O)CO1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)CCCCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate?

The InChIKey is RRJHBHAFDHBMCZ-XSIXHHMQSA-N. The full InChI is InChI=1S/C56H86N6O13/c1-12-36(6)53(59(9)56(71)42(34(2)3)29-46(65)52(35(4)5)58(8)25-17-13-14-22-51(69)75-62-48(66)23-24-49(62)67)47(72-10)30-50(68)60-26-18-21-44(60)54(73-11)37(7)45(64)28-38(55(70)61-32-40(63)33-74-61)27-39-31-57-43-20-16-15-19-41(39)43/h15-16,19-20,31,34-38,40,42,44,47,52-54,57,63H,12-14,17-18,21-30,32-33H2,1-11H3/t36-,37-,38+,40?,42-,44-,47+,52?,53-,54+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate has a molecular weight of 1051.33 g/mol, XLogP of 5.70, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-(4-hydroxy-1,2-oxazolidin-2-yl)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]hexanoate is sourced from PubChem (CID 160707101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).