(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide

C34H35N3O6 — CID 71654416

IUPAC(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C34H35N3O6/c1-40-27-16-15-23(18-26(27)36-33(38)25(35)17-21-11-7-5-8-12-21)31-30(22-13-9-6-10-14-22)34(39)37(31)24-19-28(41-2)32(43-4)29(20-24)42-3/h5-16,18-20,25,30-31H,17,35H2,1-4H3,(H,36,38)/t25-,30-,31-/m0/s1
InChIKeyXVBZGONEGCEXLO-YYXXCONNSA-N
MW581.67 g/mol
LogP5.10
Rot. Bonds11

About (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide (PubChem CID 71654416) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide
PubChem CID71654416
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C34H35N3O6/c1-40-27-16-15-23(18-26(27)36-33(38)25(35)17-21-11-7-5-8-12-21)31-30(22-13-9-6-10-14-22)34(39)37(31)24-19-28(41-2)32(43-4)29(20-24)42-3/h5-16,18-20,25,30-31H,17,35H2,1-4H3,(H,36,38)/t25-,30-,31-/m0/s1
InChIKeyXVBZGONEGCEXLO-YYXXCONNSA-N
XLogP5.10
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162644469
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide
CID 11995711
(4S)-4-(4-methoxyphenyl)-3-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 54585323
3-(3-hydroxyphenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 53246000
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide
CID 45487092
(3R,4R)-3-(hydroxymethyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 163287277
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
(4S)-3-(furan-3-yl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 54587352
2-amino-3-(4-hydroxyphenyl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]propanamide
CID 59430137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide (CID 71654416) is (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide is COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide?
The InChIKey is XVBZGONEGCEXLO-YYXXCONNSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-40-27-16-15-23(18-26(27)36-33(38)25(35)17-21-11-7-5-8-12-21)31-30(22-13-9-6-10-14-22)34(39)37(31)24-19-28(41-2)32(43-4)29(20-24)42-3/h5-16,18-20,25,30-31H,17,35H2,1-4H3,(H,36,38)/t25-,30-,31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide has a molecular weight of 581.67 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 71654416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).