(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride

C28H30ClN3O6 — CID 71503372

IUPAC(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C28H29N3O6.ClH/c1-33-23-11-10-18(13-22(23)31-28(32)21(29)12-17-8-6-5-7-9-17)20-16-30-37-26(20)19-14-24(34-2)27(36-4)25(15-19)35-3;/h5-11,13-16,21H,12,29H2,1-4H3,(H,31,32);1H/t21-;/m0./s1
InChIKeyDPEXZURXDJIYRS-BOXHHOBZSA-N
MW540.02 g/mol
LogP4.97
Rot. Bonds10

About (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride (PubChem CID 71503372) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride
PubChem CID71503372
Molecular FormulaC28H30ClN3O6
Molecular Weight540.02 g/mol
Exact Mass539.18
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C28H29N3O6.ClH/c1-33-23-11-10-18(13-22(23)31-28(32)21(29)12-17-8-6-5-7-9-17)20-16-30-37-26(20)19-14-24(34-2)27(36-4)25(15-19)35-3;/h5-11,13-16,21H,12,29H2,1-4H3,(H,31,32);1H/t21-;/m0./s1
InChIKeyDPEXZURXDJIYRS-BOXHHOBZSA-N
XLogP4.97
TPSA118.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride (CID 71503372) is (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is DPEXZURXDJIYRS-BOXHHOBZSA-N. The full InChI is InChI=1S/C28H29N3O6.ClH/c1-33-23-11-10-18(13-22(23)31-28(32)21(29)12-17-8-6-5-7-9-17)20-16-30-37-26(20)19-14-24(34-2)27(36-4)25(15-19)35-3;/h5-11,13-16,21H,12,29H2,1-4H3,(H,31,32);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 540.02 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 71503372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).