(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H34N6O4 — CID 11526885

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(N)=O
InChIInChI=1S/C31H34N6O4/c1-18-11-22(38)12-19(2)23(18)14-24(32)31(41)37-16-21-8-4-3-7-20(21)13-27(37)30(40)34-15-29-35-25-9-5-6-10-26(25)36(29)17-28(33)39/h3-12,24,27,38H,13-17,32H2,1-2H3,(H2,33,39)(H,34,40)/t24-,27-/m0/s1
InChIKeyOUJSALASYUKUMI-IGKIAQTJSA-N
MW554.65 g/mol
LogP1.98
Rot. Bonds8

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11526885) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11526885
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(N)=O
InChIInChI=1S/C31H34N6O4/c1-18-11-22(38)12-19(2)23(18)14-24(32)31(41)37-16-21-8-4-3-7-20(21)13-27(37)30(40)34-15-29-35-25-9-5-6-10-26(25)36(29)17-28(33)39/h3-12,24,27,38H,13-17,32H2,1-2H3,(H2,33,39)(H,34,40)/t24-,27-/m0/s1
InChIKeyOUJSALASYUKUMI-IGKIAQTJSA-N
XLogP1.98
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11526885) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(N)=O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OUJSALASYUKUMI-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-18-11-22(38)12-19(2)23(18)14-24(32)31(41)37-16-21-8-4-3-7-20(21)13-27(37)30(40)34-15-29-35-25-9-5-6-10-26(25)36(29)17-28(33)39/h3-12,24,27,38H,13-17,32H2,1-2H3,(H2,33,39)(H,34,40)/t24-,27-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11526885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).