(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone

C16H25N7O6 — CID 126707233

IUPAC(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone
SMILESCCCN1C(=O)NC(CC)c2nnc(o2)[C@H](CO)NC(=O)NC(=O)NC(=O)[C@@H]1C
InChIInChI=1S/C16H25N7O6/c1-4-6-23-8(3)11(25)19-15(27)20-14(26)17-10(7-24)13-22-21-12(29-13)9(5-2)18-16(23)28/h8-10,24H,4-7H2,1-3H3,(H,18,28)(H3,17,19,20,25,26,27)/t8-,9?,10-/m0/s1
InChIKeyGCSZEBRVWHPVGU-SMILAEQMSA-N
MW411.42 g/mol
LogP-0.09
Rot. Bonds4

About (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone

(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone (PubChem CID 126707233) has the molecular formula C16H25N7O6 and a molecular weight of 411.42 g/mol. Its IUPAC name is (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone.

Molecular Properties

Compound Name(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone
PubChem CID126707233
Molecular FormulaC16H25N7O6
Molecular Weight411.42 g/mol
Exact Mass411.19
IUPAC Name(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone
SMILESCCCN1C(=O)NC(CC)c2nnc(o2)[C@H](CO)NC(=O)NC(=O)NC(=O)[C@@H]1C
InChIInChI=1S/C16H25N7O6/c1-4-6-23-8(3)11(25)19-15(27)20-14(26)17-10(7-24)13-22-21-12(29-13)9(5-2)18-16(23)28/h8-10,24H,4-7H2,1-3H3,(H,18,28)(H3,17,19,20,25,26,27)/t8-,9?,10-/m0/s1
InChIKeyGCSZEBRVWHPVGU-SMILAEQMSA-N
XLogP-0.09
TPSA178.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone with MolForge

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Related Compounds

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CID 44466429
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CID 68205382
(3S)-3-[5-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-3-(piperazine-1-carbonylamino)propanoic acid
CID 68205387
(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 117947863
(2S)-2-[[(1S)-1-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 117947893
(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-2-hydroxy-1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 122535588
(2S)-2-[[(1S)-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122535612
3-[5-(1-Amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-3-(1,3-dihydroxybutan-2-ylcarbamoylamino)propanamide
CID 123256730
2-[1-[5-(1-Amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 123349328
2-[[5-(1-Amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123481402
2-[1-[5-(1-Amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 123649395
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CID 123653105

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone?
The IUPAC name of (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone (CID 126707233) is (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone.
What is the SMILES notation for (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone?
The canonical SMILES for (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone is CCCN1C(=O)NC(CC)c2nnc(o2)[C@H](CO)NC(=O)NC(=O)NC(=O)[C@@H]1C.
What is the InChIKey of (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone?
The InChIKey is GCSZEBRVWHPVGU-SMILAEQMSA-N. The full InChI is InChI=1S/C16H25N7O6/c1-4-6-23-8(3)11(25)19-15(27)20-14(26)17-10(7-24)13-22-21-12(29-13)9(5-2)18-16(23)28/h8-10,24H,4-7H2,1-3H3,(H,18,28)(H3,17,19,20,25,26,27)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone?
(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone has a molecular weight of 411.42 g/mol, XLogP of -0.09, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone is sourced from PubChem (CID 126707233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).