About 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 11319066) has the molecular formula C33H33N3O6
and a molecular weight of 567.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.
Molecular Properties
| Compound Name | 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate |
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| PubChem CID | 11319066 |
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| Molecular Formula | C33H33N3O6 |
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| Molecular Weight | 567.64 g/mol |
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| Exact Mass | 567.24 |
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| IUPAC Name | 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate |
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| SMILES | CC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 |
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| InChI | InChI=1S/C33H33N3O6/c1-20-17-31(38)42-30-18-22(14-15-23(20)30)35-32(39)29(13-7-8-16-34-21(2)37)36-33(40)41-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,17-18,28-29H,7-8,13,16,19H2,1-2H3,(H,34,37)(H,35,39)(H,36,40)/t29-/m0/s1 |
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| InChIKey | HZTZGAGMLJWGEJ-LJAQVGFWSA-N |
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| XLogP | 5.25 |
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| TPSA | 126.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.64 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (CID 11319066) is 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is CC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is HZTZGAGMLJWGEJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-20-17-31(38)42-30-18-22(14-15-23(20)30)35-32(39)29(13-7-8-16-34-21(2)37)36-33(40)41-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-15,17-18,28-29H,7-8,13,16,19H2,1-2H3,(H,34,37)(H,35,39)(H,36,40)/t29-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 567.64 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11319066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).