About [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid
[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid (PubChem CID 121439076) has the molecular formula C32H38N4O3
and a molecular weight of 526.68 g/mol. Its IUPAC name is [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid.
Molecular Properties
| Compound Name | [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid |
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| PubChem CID | 121439076 |
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| Molecular Formula | C32H38N4O3 |
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| Molecular Weight | 526.68 g/mol |
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| Exact Mass | 526.29 |
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| IUPAC Name | [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid |
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| SMILES | CN(C(=O)O)C1CCC(C(C=O)CNc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1 |
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| InChI | InChI=1S/C32H38N4O3/c1-36(31(38)39)28-14-10-22(11-15-28)25(21-37)19-34-27-18-29(23-6-3-2-4-7-23)30(35-20-27)24-8-12-26(13-9-24)32(33)16-5-17-32/h2-4,6-9,12-13,18,20-22,25,28,34H,5,10-11,14-17,19,33H2,1H3,(H,38,39) |
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| InChIKey | UCCBSLKIXNXRJW-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 108.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.68 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid (CID 121439076) is [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(C(C=O)CNc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?
The InChIKey is UCCBSLKIXNXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-36(31(38)39)28-14-10-22(11-15-28)25(21-37)19-34-27-18-29(23-6-3-2-4-7-23)30(35-20-27)24-8-12-26(13-9-24)32(33)16-5-17-32/h2-4,6-9,12-13,18,20-22,25,28,34H,5,10-11,14-17,19,33H2,1H3,(H,38,39).
What are the key properties of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?
[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid has a molecular weight of 526.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121439076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).