9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate

C61H87N5O9 — CID 161150199

About 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate (PubChem CID 161150199) has the molecular formula C61H87N5O9 and a molecular weight of 1034.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate
• PubChem CID: 161150199
• Molecular Formula: C61H87N5O9
• Molecular Weight: 1034.39 g/mol
• Exact Mass: 1033.65
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(C)C
• InChI: InChI=1S/C61H87N5O9/c1-13-41(6)57(54(73-11)37-55(69)66-29-21-28-51(66)58(74-12)42(7)52(67)35-44(59(70)62(8)9)34-43-22-15-14-16-23-43)63(10)60(71)49(39(2)3)36-53(68)56(40(4)5)64-30-32-65(33-31-64)61(72)75-38-50-47-26-19-17-24-45(47)46-25-18-20-27-48(46)50/h14-20,22-27,39-42,44,49-51,54,56-58H,13,21,28-38H2,1-12H3/t41-,42-,44+,49-,51-,54?,56-,57-,58+/m0/s1
• InChIKey: UOOQFWVKGLLHQA-YCVNZOJUSA-N
• XLogP: 8.64
• TPSA: 146.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.39
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate (CID 161150199) is 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N(C)C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate?

The InChIKey is UOOQFWVKGLLHQA-YCVNZOJUSA-N. The full InChI is InChI=1S/C61H87N5O9/c1-13-41(6)57(54(73-11)37-55(69)66-29-21-28-51(66)58(74-12)42(7)52(67)35-44(59(70)62(8)9)34-43-22-15-14-16-23-43)63(10)60(71)49(39(2)3)36-53(68)56(40(4)5)64-30-32-65(33-31-64)61(72)75-38-50-47-26-19-17-24-45(47)46-25-18-20-27-48(46)50/h14-20,22-27,39-42,44,49-51,54,56-58H,13,21,28-38H2,1-12H3/t41-,42-,44+,49-,51-,54?,56-,57-,58+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate?

9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate has a molecular weight of 1034.39 g/mol, XLogP of 8.64, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[(3S,6S)-6-[[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(dimethylamino)-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]piperazine-1-carboxylate is sourced from PubChem (CID 161150199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).