phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

C26H27N3O4 — CID 70103523

IUPACphenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CNC(=O)Oc1ccccc1
InChIInChI=1S/C26H27N3O4/c27-24(14-18-10-12-22(30)13-11-18)25(31)29-17-20-7-5-4-6-19(20)15-21(29)16-28-26(32)33-23-8-2-1-3-9-23/h1-13,21,24,30H,14-17,27H2,(H,28,32)/t21?,24-/m0/s1
InChIKeyZLCWGZIHTGONIK-FHZUCYEKSA-N
MW445.52 g/mol
LogP3.00
Rot. Bonds6

About phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (PubChem CID 70103523) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
PubChem CID70103523
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namephenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CNC(=O)Oc1ccccc1
InChIInChI=1S/C26H27N3O4/c27-24(14-18-10-12-22(30)13-11-18)25(31)29-17-20-7-5-4-6-19(20)15-21(29)16-28-26(32)33-23-8-2-1-3-9-23/h1-13,21,24,30H,14-17,27H2,(H,28,32)/t21?,24-/m0/s1
InChIKeyZLCWGZIHTGONIK-FHZUCYEKSA-N
XLogP3.00
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 5311481
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11744442
2-amino-3-(4-hydroxyphenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774255
2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid
CID 11828788
(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118293654
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide
CID 56934821
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154528632
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213

Frequently Asked Questions

What is the IUPAC name of phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The IUPAC name of phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (CID 70103523) is phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CNC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The InChIKey is ZLCWGZIHTGONIK-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H27N3O4/c27-24(14-18-10-12-22(30)13-11-18)25(31)29-17-20-7-5-4-6-19(20)15-21(29)16-28-26(32)33-23-8-2-1-3-9-23/h1-13,21,24,30H,14-17,27H2,(H,28,32)/t21?,24-/m0/s1.
What are the key properties of phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 70103523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).