methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate

C46H53N5O9 — CID 54340573

IUPACmethyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H53N5O9/c1-30(44(55)57-5)48-41(52)38(24-31-20-22-35(23-21-31)59-28-33-16-10-7-11-17-33)49-43(54)40(29-58-27-32-14-8-6-9-15-32)50-42(53)39(51-45(56)60-46(2,3)4)25-34-26-47-37-19-13-12-18-36(34)37/h6-23,26,30,38-40,47H,24-25,27-29H2,1-5H3,(H,48,52)(H,49,54)(H,50,53)(H,51,56)/t30-,38-,39+,40+/m1/s1
InChIKeyTYQSXFANJLYDFS-YRXKLQCESA-N
MW819.96 g/mol
LogP5.29
Rot. Bonds19

About methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate (PubChem CID 54340573) has the molecular formula C46H53N5O9 and a molecular weight of 819.96 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
PubChem CID54340573
Molecular FormulaC46H53N5O9
Molecular Weight819.96 g/mol
Exact Mass819.38
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H53N5O9/c1-30(44(55)57-5)48-41(52)38(24-31-20-22-35(23-21-31)59-28-33-16-10-7-11-17-33)49-43(54)40(29-58-27-32-14-8-6-9-15-32)50-42(53)39(51-45(56)60-46(2,3)4)25-34-26-47-37-19-13-12-18-36(34)37/h6-23,26,30,38-40,47H,24-25,27-29H2,1-5H3,(H,48,52)(H,49,54)(H,50,53)(H,51,56)/t30-,38-,39+,40+/m1/s1
InChIKeyTYQSXFANJLYDFS-YRXKLQCESA-N
XLogP5.29
TPSA186.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoic acid
CID 86734883
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10677350
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 22816227
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10748417

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate (CID 54340573) is methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The InChIKey is TYQSXFANJLYDFS-YRXKLQCESA-N. The full InChI is InChI=1S/C46H53N5O9/c1-30(44(55)57-5)48-41(52)38(24-31-20-22-35(23-21-31)59-28-33-16-10-7-11-17-33)49-43(54)40(29-58-27-32-14-8-6-9-15-32)50-42(53)39(51-45(56)60-46(2,3)4)25-34-26-47-37-19-13-12-18-36(34)37/h6-23,26,30,38-40,47H,24-25,27-29H2,1-5H3,(H,48,52)(H,49,54)(H,50,53)(H,51,56)/t30-,38-,39+,40+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate has a molecular weight of 819.96 g/mol, XLogP of 5.29, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 54340573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).