methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate

C36H38N8O6 — CID 102497971

IUPACmethyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(-c2cccc(-n3cc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)nn3)c2)nn1
InChIInChI=1S/C36H38N8O6/c1-49-35(47)31(20-25-10-5-3-6-11-25)37-33(45)18-16-27-23-43(41-39-27)29-14-9-15-30(22-29)44-24-28(40-42-44)17-19-34(46)38-32(36(48)50-2)21-26-12-7-4-8-13-26/h3-15,22-24,31-32H,16-21H2,1-2H3,(H,37,45)(H,38,46)/t31-,32-/m0/s1
InChIKeyKTXYTAAUJSPWTO-ACHIHNKUSA-N
MW678.75 g/mol
LogP2.51
Rot. Bonds16

About methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 102497971) has the molecular formula C36H38N8O6 and a molecular weight of 678.75 g/mol. Its IUPAC name is methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
PubChem CID102497971
Molecular FormulaC36H38N8O6
Molecular Weight678.75 g/mol
Exact Mass678.29
IUPAC Namemethyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(-c2cccc(-n3cc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)nn3)c2)nn1
InChIInChI=1S/C36H38N8O6/c1-49-35(47)31(20-25-10-5-3-6-11-25)37-33(45)18-16-27-23-43(41-39-27)29-14-9-15-30(22-29)44-24-28(40-42-44)17-19-34(46)38-32(36(48)50-2)21-26-12-7-4-8-13-26/h3-15,22-24,31-32H,16-21H2,1-2H3,(H,37,45)(H,38,46)/t31-,32-/m0/s1
InChIKeyKTXYTAAUJSPWTO-ACHIHNKUSA-N
XLogP2.51
TPSA172.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate
CID 58933352
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101492511
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate (CID 102497971) is methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(-c2cccc(-n3cc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)nn3)c2)nn1.
What is the InChIKey of methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is KTXYTAAUJSPWTO-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H38N8O6/c1-49-35(47)31(20-25-10-5-3-6-11-25)37-33(45)18-16-27-23-43(41-39-27)29-14-9-15-30(22-29)44-24-28(40-42-44)17-19-34(46)38-32(36(48)50-2)21-26-12-7-4-8-13-26/h3-15,22-24,31-32H,16-21H2,1-2H3,(H,37,45)(H,38,46)/t31-,32-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 678.75 g/mol, XLogP of 2.51, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 102497971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).