methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate

C22H26N4O4 — CID 118429694

IUPACmethyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C22H26N4O4/c1-14(2)10-17(23)13-29-19-5-4-15(11-18(19)20-7-9-25-30-20)16-6-8-24-21(12-16)26-22(27)28-3/h4-9,11-12,14,17H,10,13,23H2,1-3H3,(H,24,26,27)/t17-/m0/s1
InChIKeyMDBWZAGCBGPXST-KRWDZBQOSA-N
MW410.47 g/mol
LogP4.33
Rot. Bonds8

About methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate (PubChem CID 118429694) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
PubChem CID118429694
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C22H26N4O4/c1-14(2)10-17(23)13-29-19-5-4-15(11-18(19)20-7-9-25-30-20)16-6-8-24-21(12-16)26-22(27)28-3/h4-9,11-12,14,17H,10,13,23H2,1-3H3,(H,24,26,27)/t17-/m0/s1
InChIKeyMDBWZAGCBGPXST-KRWDZBQOSA-N
XLogP4.33
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate (CID 118429694) is methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is MDBWZAGCBGPXST-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14(2)10-17(23)13-29-19-5-4-15(11-18(19)20-7-9-25-30-20)16-6-8-24-21(12-16)26-22(27)28-3/h4-9,11-12,14,17H,10,13,23H2,1-3H3,(H,24,26,27)/t17-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 410.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).