4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid

C23H33N3O9 — CID 172595138

IUPAC4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C(CCC(=O)O)N1CCOCCN(C(CCC(=O)O)C(=O)OC)Cc2cccc(n2)C1
InChIInChI=1S/C23H33N3O9/c1-33-22(31)18(6-8-20(27)28)25-10-12-35-13-11-26(15-17-5-3-4-16(14-25)24-17)19(23(32)34-2)7-9-21(29)30/h3-5,18-19H,6-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDQQQWRLSXHPFSC-UHFFFAOYSA-N
MW495.53 g/mol
LogP0.53
Rot. Bonds10

About 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid

4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid (PubChem CID 172595138) has the molecular formula C23H33N3O9 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid
PubChem CID172595138
Molecular FormulaC23H33N3O9
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C(CCC(=O)O)N1CCOCCN(C(CCC(=O)O)C(=O)OC)Cc2cccc(n2)C1
InChIInChI=1S/C23H33N3O9/c1-33-22(31)18(6-8-20(27)28)25-10-12-35-13-11-26(15-17-5-3-4-16(14-25)24-17)19(23(32)34-2)7-9-21(29)30/h3-5,18-19H,6-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDQQQWRLSXHPFSC-UHFFFAOYSA-N
XLogP0.53
TPSA155.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
CID 172595135
dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
CID 146366430
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 162608375
methyl 3-(3-methylphenyl)-2-morpholin-4-ylpropanoate
CID 25233392
2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
CID 165376835
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
CID 159684970
2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)
CID 10219148
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
methyl 2-(3-fluorophenyl)-2-morpholin-4-ylacetate
CID 116860419

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid (CID 172595138) is 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid is COC(=O)C(CCC(=O)O)N1CCOCCN(C(CCC(=O)O)C(=O)OC)Cc2cccc(n2)C1.
What is the InChIKey of 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid?
The InChIKey is DQQQWRLSXHPFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O9/c1-33-22(31)18(6-8-20(27)28)25-10-12-35-13-11-26(15-17-5-3-4-16(14-25)24-17)19(23(32)34-2)7-9-21(29)30/h3-5,18-19H,6-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid?
4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid has a molecular weight of 495.53 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 172595138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).