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

C30H33N5O3 — CID 11548007

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-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)NCc1nc2ccccc2n1C
InChIInChI=1S/C30H33N5O3/c1-18-12-22(36)13-19(2)23(18)15-24(31)30(38)35-17-21-9-5-4-8-20(21)14-27(35)29(37)32-16-28-33-25-10-6-7-11-26(25)34(28)3/h4-13,24,27,36H,14-17,31H2,1-3H3,(H,32,37)/t24-,27-/m0/s1
InChIKeySMTPLKRKLRVDQP-IGKIAQTJSA-N
MW511.63 g/mol
LogP3.04
Rot. Bonds6

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11548007) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-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-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11548007
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-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)NCc1nc2ccccc2n1C
InChIInChI=1S/C30H33N5O3/c1-18-12-22(36)13-19(2)23(18)15-24(31)30(38)35-17-21-9-5-4-8-20(21)14-27(35)29(37)32-16-28-33-25-10-6-7-11-26(25)34(28)3/h4-13,24,27,36H,14-17,31H2,1-3H3,(H,32,37)/t24-,27-/m0/s1
InChIKeySMTPLKRKLRVDQP-IGKIAQTJSA-N
XLogP3.04
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11548007) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-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)NCc1nc2ccccc2n1C.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SMTPLKRKLRVDQP-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-18-12-22(36)13-19(2)23(18)15-24(31)30(38)35-17-21-9-5-4-8-20(21)14-27(35)29(37)32-16-28-33-25-10-6-7-11-26(25)34(28)3/h4-13,24,27,36H,14-17,31H2,1-3H3,(H,32,37)/t24-,27-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11548007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).