About tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate
tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 91043736) has the molecular formula C29H33N5O5
and a molecular weight of 531.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate |
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| PubChem CID | 91043736 |
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| Molecular Formula | C29H33N5O5 |
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| Molecular Weight | 531.61 g/mol |
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| Exact Mass | 531.25 |
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| IUPAC Name | tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate |
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| SMILES | COCOc1ccccc1-c1cc(-c2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)c(C#N)c(N)n1 |
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| InChI | InChI=1S/C29H33N5O5/c1-29(2,3)39-28(36)32-13-12-26(35)33-17-19-8-7-9-20(14-19)22-15-24(34-27(31)23(22)16-30)21-10-5-6-11-25(21)38-18-37-4/h5-11,14-15H,12-13,17-18H2,1-4H3,(H2,31,34)(H,32,36)(H,33,35) |
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| InChIKey | GQNLJGJZDOPBQD-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 148.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.61 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate (CID 91043736) is tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate is COCOc1ccccc1-c1cc(-c2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)c(C#N)c(N)n1.
What is the InChIKey of tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is GQNLJGJZDOPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-29(2,3)39-28(36)32-13-12-26(35)33-17-19-8-7-9-20(14-19)22-15-24(34-27(31)23(22)16-30)21-10-5-6-11-25(21)38-18-37-4/h5-11,14-15H,12-13,17-18H2,1-4H3,(H2,31,34)(H,32,36)(H,33,35).
What are the key properties of tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 91043736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).