methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate

C39H42N4O8 — CID 10484818

IUPACmethyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H42N4O8/c1-27(36(45)40-24-35(44)42-34(38(47)49-2)23-28-12-6-3-7-13-28)41-37(46)33(43-39(48)51-26-31-16-10-5-11-17-31)22-29-18-20-32(21-19-29)50-25-30-14-8-4-9-15-30/h3-21,27,33-34H,22-26H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)(H,43,48)/t27-,33+,34+/m1/s1
InChIKeySOUMWOYPYLIDRF-KUSJRIKGSA-N
MW694.79 g/mol
LogP3.62
Rot. Bonds17

About methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 10484818) has the molecular formula C39H42N4O8 and a molecular weight of 694.79 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
PubChem CID10484818
Molecular FormulaC39H42N4O8
Molecular Weight694.79 g/mol
Exact Mass694.30
IUPAC Namemethyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H42N4O8/c1-27(36(45)40-24-35(44)42-34(38(47)49-2)23-28-12-6-3-7-13-28)41-37(46)33(43-39(48)51-26-31-16-10-5-11-17-31)22-29-18-20-32(21-19-29)50-25-30-14-8-4-9-15-30/h3-21,27,33-34H,22-26H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)(H,43,48)/t27-,33+,34+/m1/s1
InChIKeySOUMWOYPYLIDRF-KUSJRIKGSA-N
XLogP3.62
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.79
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 7073166
methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
CID 4603976
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate (CID 10484818) is methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is SOUMWOYPYLIDRF-KUSJRIKGSA-N. The full InChI is InChI=1S/C39H42N4O8/c1-27(36(45)40-24-35(44)42-34(38(47)49-2)23-28-12-6-3-7-13-28)41-37(46)33(43-39(48)51-26-31-16-10-5-11-17-31)22-29-18-20-32(21-19-29)50-25-30-14-8-4-9-15-30/h3-21,27,33-34H,22-26H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)(H,43,48)/t27-,33+,34+/m1/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 694.79 g/mol, XLogP of 3.62, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 10484818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).