ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate

C33H37N5O5 — CID 11125686

IUPACethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIInChI=1S/C33H37N5O5/c1-4-43-31(40)19-37-28-12-8-7-11-27(28)36-30(37)17-35-32(41)29-15-22-9-5-6-10-23(22)18-38(29)33(42)26(34)16-25-20(2)13-24(39)14-21(25)3/h5-14,26,29,39H,4,15-19,34H2,1-3H3,(H,35,41)/t26-,29-/m0/s1
InChIKeyPZVVDRYHHWKNGZ-WNJJXGMVSA-N
MW583.69 g/mol
LogP3.06
Rot. Bonds9

About ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate

ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate (PubChem CID 11125686) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate
PubChem CID11125686
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Nameethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIInChI=1S/C33H37N5O5/c1-4-43-31(40)19-37-28-12-8-7-11-27(28)36-30(37)17-35-32(41)29-15-22-9-5-6-10-23(22)18-38(29)33(42)26(34)16-25-20(2)13-24(39)14-21(25)3/h5-14,26,29,39H,4,15-19,34H2,1-3H3,(H,35,41)/t26-,29-/m0/s1
InChIKeyPZVVDRYHHWKNGZ-WNJJXGMVSA-N
XLogP3.06
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate (CID 11125686) is ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate?
The InChIKey is PZVVDRYHHWKNGZ-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-4-43-31(40)19-37-28-12-8-7-11-27(28)36-30(37)17-35-32(41)29-15-22-9-5-6-10-23(22)18-38(29)33(42)26(34)16-25-20(2)13-24(39)14-21(25)3/h5-14,26,29,39H,4,15-19,34H2,1-3H3,(H,35,41)/t26-,29-/m0/s1.
What are the key properties of ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate has a molecular weight of 583.69 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 11125686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).