(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C44H50FN5O5 — CID 73350639

IUPAC(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C44H50FN5O5/c1-4-41(52)50(34-12-6-5-7-13-34)35-18-20-48(21-19-35)44(55)39(24-30-14-16-33(45)17-15-30)47-42(53)40-25-31-10-8-9-11-32(31)27-49(40)43(54)38(46)26-37-28(2)22-36(51)23-29(37)3/h5-17,22-23,35,38-40,51H,4,18-21,24-27,46H2,1-3H3,(H,47,53)/t38-,39-,40+/m0/s1
InChIKeyIYBGKVVLPOWJSK-XUTHUYCTSA-N
MW747.91 g/mol
LogP5.13
Rot. Bonds11

About (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 73350639) has the molecular formula C44H50FN5O5 and a molecular weight of 747.91 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID73350639
Molecular FormulaC44H50FN5O5
Molecular Weight747.91 g/mol
Exact Mass747.38
IUPAC Name(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C44H50FN5O5/c1-4-41(52)50(34-12-6-5-7-13-34)35-18-20-48(21-19-35)44(55)39(24-30-14-16-33(45)17-15-30)47-42(53)40-25-31-10-8-9-11-32(31)27-49(40)43(54)38(46)26-37-28(2)22-36(51)23-29(37)3/h5-17,22-23,35,38-40,51H,4,18-21,24-27,46H2,1-3H3,(H,47,53)/t38-,39-,40+/m0/s1
InChIKeyIYBGKVVLPOWJSK-XUTHUYCTSA-N
XLogP5.13
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-(18F)fluorobenzoyl)amino]hexanoic acid
CID 24822285
(2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
CID 11466104
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45270194
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127028653
(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154528632
N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25050225
2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10368493
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46865212
(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45269370
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16737287
1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 73316593

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 73350639) is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1.
What is the InChIKey of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IYBGKVVLPOWJSK-XUTHUYCTSA-N. The full InChI is InChI=1S/C44H50FN5O5/c1-4-41(52)50(34-12-6-5-7-13-34)35-18-20-48(21-19-35)44(55)39(24-30-14-16-33(45)17-15-30)47-42(53)40-25-31-10-8-9-11-32(31)27-49(40)43(54)38(46)26-37-28(2)22-36(51)23-29(37)3/h5-17,22-23,35,38-40,51H,4,18-21,24-27,46H2,1-3H3,(H,47,53)/t38-,39-,40+/m0/s1.
What are the key properties of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 747.91 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 73350639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).