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

C32H35N5O3 — CID 11642336

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIInChI=1S/C32H35N5O3/c1-4-13-36-28-12-8-7-11-27(28)35-30(36)18-34-31(39)29-16-22-9-5-6-10-23(22)19-37(29)32(40)26(33)17-25-20(2)14-24(38)15-21(25)3/h4-12,14-15,26,29,38H,1,13,16-19,33H2,2-3H3,(H,34,39)/t26-,29-/m0/s1
InChIKeyUZQBGPGDTHZZAU-WNJJXGMVSA-N
MW537.66 g/mol
LogP3.68
Rot. Bonds8

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11642336) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-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-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11642336
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIInChI=1S/C32H35N5O3/c1-4-13-36-28-12-8-7-11-27(28)35-30(36)18-34-31(39)29-16-22-9-5-6-10-23(22)19-37(29)32(40)26(33)17-25-20(2)14-24(38)15-21(25)3/h4-12,14-15,26,29,38H,1,13,16-19,33H2,2-3H3,(H,34,39)/t26-,29-/m0/s1
InChIKeyUZQBGPGDTHZZAU-WNJJXGMVSA-N
XLogP3.68
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylbenzimidazol-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-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11642336) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-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-prop-2-enylbenzimidazol-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-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UZQBGPGDTHZZAU-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-4-13-36-28-12-8-7-11-27(28)35-30(36)18-34-31(39)29-16-22-9-5-6-10-23(22)19-37(29)32(40)26(33)17-25-20(2)14-24(38)15-21(25)3/h4-12,14-15,26,29,38H,1,13,16-19,33H2,2-3H3,(H,34,39)/t26-,29-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.68, 8 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-prop-2-enylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11642336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).