(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid

C28H34N4O6Si — CID 140847400

IUPAC(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid
SMILESC[Si](C)(C)CCOCn1c(=O)oc2ccc(-c3nc4cc(N[C@H](C(=O)O)C5CC5)cc5c4n3CCCO5)cc21
InChIInChI=1S/C28H34N4O6Si/c1-39(2,3)12-11-36-16-32-21-13-18(7-8-22(21)38-28(32)35)26-30-20-14-19(29-24(27(33)34)17-5-6-17)15-23-25(20)31(26)9-4-10-37-23/h7-8,13-15,17,24,29H,4-6,9-12,16H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyIAWQAPRMGNXORQ-DEOSSOPVSA-N
MW550.69 g/mol
LogP4.98
Rot. Bonds10

About (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid

(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid (PubChem CID 140847400) has the molecular formula C28H34N4O6Si and a molecular weight of 550.69 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid
PubChem CID140847400
Molecular FormulaC28H34N4O6Si
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC Name(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid
SMILESC[Si](C)(C)CCOCn1c(=O)oc2ccc(-c3nc4cc(N[C@H](C(=O)O)C5CC5)cc5c4n3CCCO5)cc21
InChIInChI=1S/C28H34N4O6Si/c1-39(2,3)12-11-36-16-32-21-13-18(7-8-22(21)38-28(32)35)26-30-20-14-19(29-24(27(33)34)17-5-6-17)15-23-25(20)31(26)9-4-10-37-23/h7-8,13-15,17,24,29H,4-6,9-12,16H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyIAWQAPRMGNXORQ-DEOSSOPVSA-N
XLogP4.98
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid (CID 140847400) is (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid is C[Si](C)(C)CCOCn1c(=O)oc2ccc(-c3nc4cc(N[C@H](C(=O)O)C5CC5)cc5c4n3CCCO5)cc21.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid?
The InChIKey is IAWQAPRMGNXORQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O6Si/c1-39(2,3)12-11-36-16-32-21-13-18(7-8-22(21)38-28(32)35)26-30-20-14-19(29-24(27(33)34)17-5-6-17)15-23-25(20)31(26)9-4-10-37-23/h7-8,13-15,17,24,29H,4-6,9-12,16H2,1-3H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid?
(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid has a molecular weight of 550.69 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid is sourced from PubChem (CID 140847400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).