lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate

C37H37LiN2O4 — CID 23680062

IUPAClithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.[Li+]
InChIInChI=1S/C37H38N2O4.Li/c1-24-17-25(2)19-29(18-24)36(41)39(3)34(20-26-13-15-28(16-14-26)27-9-5-4-6-10-27)35(40)22-30(37(42)43)21-31-23-38-33-12-8-7-11-32(31)33;/h4-19,23,30,34-35,38,40H,20-22H2,1-3H3,(H,42,43);/q;+1/p-1/t30-,34-,35?;/m1./s1
InChIKeyHBYDPDQEVMZTSW-DHHBIPNVSA-M
MW580.65 g/mol
LogP2.50
Rot. Bonds11

About lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate

lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate (PubChem CID 23680062) has the molecular formula C37H37LiN2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Namelithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate
PubChem CID23680062
Molecular FormulaC37H37LiN2O4
Molecular Weight580.65 g/mol
Exact Mass580.29
IUPAC Namelithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.[Li+]
InChIInChI=1S/C37H38N2O4.Li/c1-24-17-25(2)19-29(18-24)36(41)39(3)34(20-26-13-15-28(16-14-26)27-9-5-4-6-10-27)35(40)22-30(37(42)43)21-31-23-38-33-12-8-7-11-32(31)33;/h4-19,23,30,34-35,38,40H,20-22H2,1-3H3,(H,42,43);/q;+1/p-1/t30-,34-,35?;/m1./s1
InChIKeyHBYDPDQEVMZTSW-DHHBIPNVSA-M
XLogP2.50
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.65
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate with MolForge

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Related Compounds

benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663393
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
CID 139749194
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092176
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663417

Frequently Asked Questions

What is the IUPAC name of lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate?
The IUPAC name of lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate (CID 23680062) is lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate?
The canonical SMILES for lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.[Li+].
What is the InChIKey of lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate?
The InChIKey is HBYDPDQEVMZTSW-DHHBIPNVSA-M. The full InChI is InChI=1S/C37H38N2O4.Li/c1-24-17-25(2)19-29(18-24)36(41)39(3)34(20-26-13-15-28(16-14-26)27-9-5-4-6-10-27)35(40)22-30(37(42)43)21-31-23-38-33-12-8-7-11-32(31)33;/h4-19,23,30,34-35,38,40H,20-22H2,1-3H3,(H,42,43);/q;+1/p-1/t30-,34-,35?;/m1./s1.
What are the key properties of lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate?
lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate has a molecular weight of 580.65 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 23680062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).