9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate

C39H43N7O6 — CID 59018620

About 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59018620) has the molecular formula C39H43N7O6 and a molecular weight of 705.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 59018620
• Molecular Formula: C39H43N7O6
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate
• SMILES: C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1
• InChI: InChI=1S/C39H43N7O6/c1-5-22-50-27(3)35(37(48)45-21-13-16-29(45)23-46-38(41-42-43-46)51-24-28-14-7-6-8-15-28)40-36(47)26(2)44(4)39(49)52-25-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34/h1,6-12,14-15,17-20,26-27,29,34-35H,13,16,21-25H2,2-4H3,(H,40,47)/t26-,27+,29-,35-/m0/s1
• InChIKey: XEMRJMGFTROUPO-BBFBYKIMSA-N
• XLogP: 4.04
• TPSA: 141.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate (CID 59018620) is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate is C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is XEMRJMGFTROUPO-BBFBYKIMSA-N. The full InChI is InChI=1S/C39H43N7O6/c1-5-22-50-27(3)35(37(48)45-21-13-16-29(45)23-46-38(41-42-43-46)51-24-28-14-7-6-8-15-28)40-36(47)26(2)44(4)39(49)52-25-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34/h1,6-12,14-15,17-20,26-27,29,34-35H,13,16,21-25H2,2-4H3,(H,40,47)/t26-,27+,29-,35-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 705.82 g/mol, XLogP of 4.04, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59018620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).