(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide

C39H45N3O9 — CID 11308527

IUPAC(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
SMILESCOc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
InChIInChI=1S/C39H45N3O9/c1-24(2)36(39(46)40-23-27-15-16-29(47-3)22-32(27)43)42-38(45)31(18-26-19-33(48-4)37(50-6)34(20-26)49-5)41-35(44)21-25-11-10-14-30(17-25)51-28-12-8-7-9-13-28/h7-17,19-20,22,24,31,36,43H,18,21,23H2,1-6H3,(H,40,46)(H,41,44)(H,42,45)/t31-,36-/m0/s1
InChIKeyVFKHSDASMMPEJK-NWWLCHBLSA-N
MW699.80 g/mol
LogP4.95
Rot. Bonds17

About (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide

(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 11308527) has the molecular formula C39H45N3O9 and a molecular weight of 699.80 g/mol. Its IUPAC name is (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
PubChem CID11308527
Molecular FormulaC39H45N3O9
Molecular Weight699.80 g/mol
Exact Mass699.32
IUPAC Name(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
SMILESCOc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
InChIInChI=1S/C39H45N3O9/c1-24(2)36(39(46)40-23-27-15-16-29(47-3)22-32(27)43)42-38(45)31(18-26-19-33(48-4)37(50-6)34(20-26)49-5)41-35(44)21-25-11-10-14-30(17-25)51-28-12-8-7-9-13-28/h7-17,19-20,22,24,31,36,43H,18,21,23H2,1-6H3,(H,40,46)(H,41,44)(H,42,45)/t31-,36-/m0/s1
InChIKeyVFKHSDASMMPEJK-NWWLCHBLSA-N
XLogP4.95
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.80
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide with MolForge

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Related Compounds

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2,5,11,24-Tetrahydroxy-10-((4-methoxyphenyl)methyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo(14.12.2.2~18,21~.1~23,27~)tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione
CID 429599
2-[3-(3-{[(2,4-Dimethoxyphenyl)methyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetamide
CID 10230558
{3-[(1r)-1-[({(2s)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)amino]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetic Acid
CID 117967835
Aglycoristocetin
CID 16153763
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
CID 10260141
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 10350822
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 10462501
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44275978
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44276022
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,3,4-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 44276153
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,3,4-trimethoxyphenyl)methylamino]pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44276225

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide (CID 11308527) is (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide is COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1.
What is the InChIKey of (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide?
The InChIKey is VFKHSDASMMPEJK-NWWLCHBLSA-N. The full InChI is InChI=1S/C39H45N3O9/c1-24(2)36(39(46)40-23-27-15-16-29(47-3)22-32(27)43)42-38(45)31(18-26-19-33(48-4)37(50-6)34(20-26)49-5)41-35(44)21-25-11-10-14-30(17-25)51-28-12-8-7-9-13-28/h7-17,19-20,22,24,31,36,43H,18,21,23H2,1-6H3,(H,40,46)(H,41,44)(H,42,45)/t31-,36-/m0/s1.
What are the key properties of (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide?
(2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 699.80 g/mol, XLogP of 4.95, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-hydroxy-4-methoxyphenyl)methyl]-3-methyl-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 11308527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).