(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C34H39N5O2 — CID 139670965

IUPAC(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NCCc1cnc[nH]1)C(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H39N5O2/c1-4-38(30-17-11-10-16-29(30)25-12-6-5-7-13-25)33(40)31-20-26-14-8-9-15-27(26)22-39(31)34(41)32(24(2)3)36-19-18-28-21-35-23-37-28/h5-17,21,23-24,31-32,36H,4,18-20,22H2,1-3H3,(H,35,37)/t31-,32?/m0/s1
InChIKeyJMGUVEQPAXJEMR-CYZZXXEPSA-N
MW549.72 g/mol
LogP5.24
Rot. Bonds10

About (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 139670965) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID139670965
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NCCc1cnc[nH]1)C(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H39N5O2/c1-4-38(30-17-11-10-16-29(30)25-12-6-5-7-13-25)33(40)31-20-26-14-8-9-15-27(26)22-39(31)34(41)32(24(2)3)36-19-18-28-21-35-23-37-28/h5-17,21,23-24,31-32,36H,4,18-20,22H2,1-3H3,(H,35,37)/t31-,32?/m0/s1
InChIKeyJMGUVEQPAXJEMR-CYZZXXEPSA-N
XLogP5.24
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

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3,4-Dihydroquinolin-1(2h)-Yl[4-(1h-Imidazol-5-Yl)piperidin-1-Yl]methanone
CID 24895969
deamino-hPhe-His-D-Phe-Arg-Trp-NH2
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4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
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Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
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(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(3-quinolyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506674

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 139670965) is (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(NCCc1cnc[nH]1)C(C)C)c1ccccc1-c1ccccc1.
What is the InChIKey of (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JMGUVEQPAXJEMR-CYZZXXEPSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-4-38(30-17-11-10-16-29(30)25-12-6-5-7-13-25)33(40)31-20-26-14-8-9-15-27(26)22-39(31)34(41)32(24(2)3)36-19-18-28-21-35-23-37-28/h5-17,21,23-24,31-32,36H,4,18-20,22H2,1-3H3,(H,35,37)/t31-,32?/m0/s1.
What are the key properties of (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-2-[2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-N-(2-phenylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 139670965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).