2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid

C26H34N2O4 — CID 110072755

IUPAC2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
SMILESCCCN1CCCCCOc2ccc(C(=O)NC(C)C(=O)O)cc2Cc2cccc(c2)C1
InChIInChI=1S/C26H34N2O4/c1-3-12-28-13-5-4-6-14-32-24-11-10-22(25(29)27-19(2)26(30)31)17-23(24)16-20-8-7-9-21(15-20)18-28/h7-11,15,17,19H,3-6,12-14,16,18H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyRDRKRYHAOZJGIW-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.26
Rot. Bonds5

About 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid

2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid (PubChem CID 110072755) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
PubChem CID110072755
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
SMILESCCCN1CCCCCOc2ccc(C(=O)NC(C)C(=O)O)cc2Cc2cccc(c2)C1
InChIInChI=1S/C26H34N2O4/c1-3-12-28-13-5-4-6-14-32-24-11-10-22(25(29)27-19(2)26(30)31)17-23(24)16-20-8-7-9-21(15-20)18-28/h7-11,15,17,19H,3-6,12-14,16,18H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyRDRKRYHAOZJGIW-UHFFFAOYSA-N
XLogP4.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072742
N-(cyclopropylmethyl)-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993738
2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
CID 110072729
N-[2-(4-fluorophenyl)-2-methylpropyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993743
N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993756
2-[(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072765
15-(3-methylbutyl)-N-pentan-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072891
N-(3-hydroxypropyl)-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072948
15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
15-[(4-propoxyphenyl)methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133080487
15-(cyclopropylmethyl)-N-(3-hydroxypropyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072557
[15-(3,3-dimethylbutyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 110070800

Frequently Asked Questions

What is the IUPAC name of 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid (CID 110072755) is 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid is CCCN1CCCCCOc2ccc(C(=O)NC(C)C(=O)O)cc2Cc2cccc(c2)C1.
What is the InChIKey of 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid?
The InChIKey is RDRKRYHAOZJGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-12-28-13-5-4-6-14-32-24-11-10-22(25(29)27-19(2)26(30)31)17-23(24)16-20-8-7-9-21(15-20)18-28/h7-11,15,17,19H,3-6,12-14,16,18H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid?
2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110072755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).