About tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate
tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate (PubChem CID 102325406) has the molecular formula C34H42NO8P
and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate |
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| PubChem CID | 102325406 |
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| Molecular Formula | C34H42NO8P |
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| Molecular Weight | 623.68 g/mol |
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| Exact Mass | 623.26 |
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| IUPAC Name | tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate |
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| SMILES | C=CC[C@H](CCCOCc1ccc(OC)cc1)N(C(=C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C34H42NO8P/c1-7-15-29(16-14-25-39-26-28-21-23-30(38-6)24-22-28)35(33(36)40-34(3,4)5)27(2)41-44(37,42-31-17-10-8-11-18-31)43-32-19-12-9-13-20-32/h7-13,17-24,29H,1-2,14-16,25-26H2,3-6H3/t29-/m1/s1 |
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| InChIKey | LRIPTLTZNACILB-GDLZYMKVSA-N |
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| XLogP | 8.93 |
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| TPSA | 92.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.68 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate (CID 102325406) is tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate is C=CC[C@H](CCCOCc1ccc(OC)cc1)N(C(=C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The InChIKey is LRIPTLTZNACILB-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42NO8P/c1-7-15-29(16-14-25-39-26-28-21-23-30(38-6)24-22-28)35(33(36)40-34(3,4)5)27(2)41-44(37,42-31-17-10-8-11-18-31)43-32-19-12-9-13-20-32/h7-13,17-24,29H,1-2,14-16,25-26H2,3-6H3/t29-/m1/s1.
What are the key properties of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate has a molecular weight of 623.68 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate is sourced from PubChem (CID 102325406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).