2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C18H26N4O5 — CID 118766531

IUPAC2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cn1
InChIInChI=1S/C18H26N4O5/c23-16(24)7-21-17-19-5-12(6-20-17)8-22-9-13-10-27-4-2-18(13,25)14-11-26-3-1-15(14)22/h5-6,13-15,25H,1-4,7-11H2,(H,23,24)(H,19,20,21)/t13-,14+,15-,18-/m0/s1
InChIKeyPRWMAWWNHHXEAX-KRXQYRFLSA-N
MW378.43 g/mol
LogP-0.04
Rot. Bonds5

About 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 118766531) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID118766531
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cn1
InChIInChI=1S/C18H26N4O5/c23-16(24)7-21-17-19-5-12(6-20-17)8-22-9-13-10-27-4-2-18(13,25)14-11-26-3-1-15(14)22/h5-6,13-15,25H,1-4,7-11H2,(H,23,24)(H,19,20,21)/t13-,14+,15-,18-/m0/s1
InChIKeyPRWMAWWNHHXEAX-KRXQYRFLSA-N
XLogP-0.04
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 118766531) is 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid is O=C(O)CNc1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cn1.
What is the InChIKey of 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is PRWMAWWNHHXEAX-KRXQYRFLSA-N. The full InChI is InChI=1S/C18H26N4O5/c23-16(24)7-21-17-19-5-12(6-20-17)8-22-9-13-10-27-4-2-18(13,25)14-11-26-3-1-15(14)22/h5-6,13-15,25H,1-4,7-11H2,(H,23,24)(H,19,20,21)/t13-,14+,15-,18-/m0/s1.
What are the key properties of 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 118766531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).