9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate

C48H65N3O8 — CID 126586633

About 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate

9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate (PubChem CID 126586633) has the molecular formula C48H65N3O8 and a molecular weight of 812.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate
• PubChem CID: 126586633
• Molecular Formula: C48H65N3O8
• Molecular Weight: 812.06 g/mol
• Exact Mass: 811.48
• IUPAC Name: 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
• InChI: InChI=1S/C48H65N3O8/c1-10-30(4)43(50(7)47(55)42(29(2)3)48(56)59-28-38-36-23-16-14-21-34(36)35-22-15-17-24-37(35)38)40(57-8)27-41(52)51-26-18-25-39(51)45(58-9)31(5)46(54)49-32(6)44(53)33-19-12-11-13-20-33/h11-17,19-24,29-32,38-40,42-45,53H,10,18,25-28H2,1-9H3,(H,49,54)/t30-,31+,32+,39-,40+,42-,43-,44+,45+/m0/s1
• InChIKey: HUMVTDOHFRFBSU-XSWXQEKXSA-N
• XLogP: 6.77
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.06
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate (CID 126586633) is 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate?

The InChIKey is HUMVTDOHFRFBSU-XSWXQEKXSA-N. The full InChI is InChI=1S/C48H65N3O8/c1-10-30(4)43(50(7)47(55)42(29(2)3)48(56)59-28-38-36-23-16-14-21-34(36)35-22-15-17-24-37(35)38)40(57-8)27-41(52)51-26-18-25-39(51)45(58-9)31(5)46(54)49-32(6)44(53)33-19-12-11-13-20-33/h11-17,19-24,29-32,38-40,42-45,53H,10,18,25-28H2,1-9H3,(H,49,54)/t30-,31+,32+,39-,40+,42-,43-,44+,45+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate?

9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate has a molecular weight of 812.06 g/mol, XLogP of 6.77, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate is sourced from PubChem (CID 126586633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).