2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid

C22H25N5O5 — CID 175082804

IUPAC2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2[nH]c3cc(N[C@H](C(=O)O)C4CC4)cc4c3c2NCCO4)cn1
InChIInChI=1S/C22H25N5O5/c1-22(2,21(30)31)27-10-12(9-24-27)17-19-16-14(26-17)7-13(8-15(16)32-6-5-23-19)25-18(20(28)29)11-3-4-11/h7-11,18,23,25-26H,3-6H2,1-2H3,(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyMLFMYVGFCKVIGN-SFHVURJKSA-N
MW439.47 g/mol
LogP2.93
Rot. Bonds7

About 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 175082804) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID175082804
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2[nH]c3cc(N[C@H](C(=O)O)C4CC4)cc4c3c2NCCO4)cn1
InChIInChI=1S/C22H25N5O5/c1-22(2,21(30)31)27-10-12(9-24-27)17-19-16-14(26-17)7-13(8-15(16)32-6-5-23-19)25-18(20(28)29)11-3-4-11/h7-11,18,23,25-26H,3-6H2,1-2H3,(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyMLFMYVGFCKVIGN-SFHVURJKSA-N
XLogP2.93
TPSA141.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid (CID 175082804) is 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(-c2[nH]c3cc(N[C@H](C(=O)O)C4CC4)cc4c3c2NCCO4)cn1.
What is the InChIKey of 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is MLFMYVGFCKVIGN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-22(2,21(30)31)27-10-12(9-24-27)17-19-16-14(26-17)7-13(8-15(16)32-6-5-23-19)25-18(20(28)29)11-3-4-11/h7-11,18,23,25-26H,3-6H2,1-2H3,(H,28,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 439.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175082804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).