methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate

C22H33N3O5S — CID 66846961

IUPACmethyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1CSCCCCOc2ccc(cc2)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C22H33N3O5S/c1-14(2)19-21(27)24-18(22(28)29-3)13-31-11-5-4-10-30-16-8-6-15(7-9-16)12-17(23)20(26)25-19/h6-9,14,17-19H,4-5,10-13,23H2,1-3H3,(H,24,27)(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyXWVXYMIPOIDIEW-FHWLQOOXSA-N
MW451.59 g/mol
LogP1.26
Rot. Bonds2

About methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate

methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate (PubChem CID 66846961) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
PubChem CID66846961
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Namemethyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1CSCCCCOc2ccc(cc2)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C22H33N3O5S/c1-14(2)19-21(27)24-18(22(28)29-3)13-31-11-5-4-10-30-16-8-6-15(7-9-16)12-17(23)20(26)25-19/h6-9,14,17-19H,4-5,10-13,23H2,1-3H3,(H,24,27)(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyXWVXYMIPOIDIEW-FHWLQOOXSA-N
XLogP1.26
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate?
The IUPAC name of methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate (CID 66846961) is methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate.
What is the SMILES notation for methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate?
The canonical SMILES for methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate is COC(=O)[C@@H]1CSCCCCOc2ccc(cc2)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate?
The InChIKey is XWVXYMIPOIDIEW-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-14(2)19-21(27)24-18(22(28)29-3)13-31-11-5-4-10-30-16-8-6-15(7-9-16)12-17(23)20(26)25-19/h6-9,14,17-19H,4-5,10-13,23H2,1-3H3,(H,24,27)(H,25,26)/t17-,18-,19-/m0/s1.
What are the key properties of methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate?
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate is sourced from PubChem (CID 66846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).