(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide

C27H29N5O5 — CID 71218535

IUPAC(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C27H29N5O5/c1-34-21-11-10-17(13-20(21)29-27(33)19(28)12-16-8-6-5-7-9-16)24-25(31-32-30-24)18-14-22(35-2)26(37-4)23(15-18)36-3/h5-11,13-15,19H,12,28H2,1-4H3,(H,29,33)(H,30,31,32)/t19-/m0/s1
InChIKeyZQRNJZQNGYSVEU-IBGZPJMESA-N
MW503.56 g/mol
LogP3.68
Rot. Bonds10

About (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide (PubChem CID 71218535) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
PubChem CID71218535
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C27H29N5O5/c1-34-21-11-10-17(13-20(21)29-27(33)19(28)12-16-8-6-5-7-9-16)24-25(31-32-30-24)18-14-22(35-2)26(37-4)23(15-18)36-3/h5-11,13-15,19H,12,28H2,1-4H3,(H,29,33)(H,30,31,32)/t19-/m0/s1
InChIKeyZQRNJZQNGYSVEU-IBGZPJMESA-N
XLogP3.68
TPSA133.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]propanamide
CID 59430137
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-4-methylsulfanylbutanamide
CID 59430336
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide
CID 11995711
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 59430136
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
[5-amino-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium
CID 59430131
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
2-amino-3-(1H-indol-2-yl)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]propanamide;hydrochloride
CID 11996890
N-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-2-oxoethyl]butanamide
CID 59430200
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-2-phenylacetamide
CID 58712186
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide (CID 71218535) is (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide is COc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide?
The InChIKey is ZQRNJZQNGYSVEU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O5/c1-34-21-11-10-17(13-20(21)29-27(33)19(28)12-16-8-6-5-7-9-16)24-25(31-32-30-24)18-14-22(35-2)26(37-4)23(15-18)36-3/h5-11,13-15,19H,12,28H2,1-4H3,(H,29,33)(H,30,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide has a molecular weight of 503.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 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)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 71218535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).