methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate

C20H31N5O6 — CID 59287117

IUPACmethyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2
InChIInChI=1S/C20H31N5O6/c1-13(2)17-18(26)25-11-15(9-16(25)19(27)29-3)31-12-14-10-24(23-22-14)7-5-4-6-8-30-20(28)21-17/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,21,28)/t15-,16+,17+/m1/s1
InChIKeySSYFXNZKGSIMDG-IKGGRYGDSA-N
MW437.50 g/mol
LogP0.87
Rot. Bonds2

About methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate

methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate (PubChem CID 59287117) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate
PubChem CID59287117
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC Namemethyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2
InChIInChI=1S/C20H31N5O6/c1-13(2)17-18(26)25-11-15(9-16(25)19(27)29-3)31-12-14-10-24(23-22-14)7-5-4-6-8-30-20(28)21-17/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,21,28)/t15-,16+,17+/m1/s1
InChIKeySSYFXNZKGSIMDG-IKGGRYGDSA-N
XLogP0.87
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate?
The IUPAC name of methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate (CID 59287117) is methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate.
What is the SMILES notation for methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate?
The canonical SMILES for methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2.
What is the InChIKey of methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate?
The InChIKey is SSYFXNZKGSIMDG-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H31N5O6/c1-13(2)17-18(26)25-11-15(9-16(25)19(27)29-3)31-12-14-10-24(23-22-14)7-5-4-6-8-30-20(28)21-17/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,21,28)/t15-,16+,17+/m1/s1.
What are the key properties of methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate?
methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate is sourced from PubChem (CID 59287117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).