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

C25H32N2O5 — CID 110072765

IUPAC2-[(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
SMILESCC(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C(C)C)CCOCCO2)C(=O)O
InChIInChI=1S/C25H32N2O5/c1-17(2)27-9-10-31-11-12-32-23-8-7-21(24(28)26-18(3)25(29)30)15-22(23)14-19-5-4-6-20(13-19)16-27/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySCFWGTBPOJEFEP-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.10
Rot. Bonds4

About 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

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 (PubChem CID 110072765) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID110072765
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name2-[(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
SMILESCC(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C(C)C)CCOCCO2)C(=O)O
InChIInChI=1S/C25H32N2O5/c1-17(2)27-9-10-31-11-12-32-23-8-7-21(24(28)26-18(3)25(29)30)15-22(23)14-19-5-4-6-20(13-19)16-27/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySCFWGTBPOJEFEP-UHFFFAOYSA-N
XLogP3.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-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-carboxamide
CID 110072701
N-(3-chlorophenyl)-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-carboxamide
CID 110072705
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
(4-methyl-1,4-diazepan-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072682
N-[(3-piperidin-1-ylphenyl)methyl]-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-carboxamide
CID 155993853
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
[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072690
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072683
(3-hydroxypiperidin-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072688
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
2-[cyclohexylmethyl-(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]acetic acid
CID 110072771
1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155994331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C(C)C)CCOCCO2)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SCFWGTBPOJEFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17(2)27-9-10-31-11-12-32-23-8-7-21(24(28)26-18(3)25(29)30)15-22(23)14-19-5-4-6-20(13-19)16-27/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 440.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110072765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).