9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C40H45N7O6 — CID 122518414

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 122518414) has the molecular formula C40H45N7O6 and a molecular weight of 719.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 122518414
• Molecular Formula: C40H45N7O6
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.34
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C#CCOCC(C)(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1Oc1ccccc1
• InChI: InChI=1S/C40H45N7O6/c1-6-23-51-26-40(3,4)35(37(49)46-22-14-15-28(46)24-47-38(42-43-44-47)53-29-16-8-7-9-17-29)41-36(48)27(2)45(5)39(50)52-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34/h1,7-13,16-21,27-28,34-35H,14-15,22-26H2,2-5H3,(H,41,48)/t27-,28-,35+/m0/s1
• InChIKey: MIZUPVJAFKXCBX-KGTVSZMUSA-N
• XLogP: 4.89
• TPSA: 141.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 122518414) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C#CCOCC(C)(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1Oc1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is MIZUPVJAFKXCBX-KGTVSZMUSA-N. The full InChI is InChI=1S/C40H45N7O6/c1-6-23-51-26-40(3,4)35(37(49)46-22-14-15-28(46)24-47-38(42-43-44-47)53-29-16-8-7-9-17-29)41-36(48)27(2)45(5)39(50)52-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34/h1,7-13,16-21,27-28,34-35H,14-15,22-26H2,2-5H3,(H,41,48)/t27-,28-,35+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 719.84 g/mol, XLogP of 4.89, 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-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]-4-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 122518414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).