(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid

C40H43N5O7 — CID 46878866

IUPAC(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1OCc1ccccc1)[C@H](CN[C@@H](Cc1ccccc1)C(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C40H43N5O7/c1-45(33(20-29-16-18-34(46)19-17-29)24-42-36(39(48)49)21-28-10-4-2-5-11-28)38(47)35(22-32-23-41-27-43-32)44-40(50)52-26-31-14-8-9-15-37(31)51-25-30-12-6-3-7-13-30/h2-19,23,27,33,35-36,42,46H,20-22,24-26H2,1H3,(H,41,43)(H,44,50)(H,48,49)/t33-,35-,36-/m0/s1
InChIKeyGNOUEZLCODIJQM-QBDOPFNQSA-N
MW705.81 g/mol
LogP4.89
Rot. Bonds18

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid (PubChem CID 46878866) has the molecular formula C40H43N5O7 and a molecular weight of 705.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid
PubChem CID46878866
Molecular FormulaC40H43N5O7
Molecular Weight705.81 g/mol
Exact Mass705.32
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1OCc1ccccc1)[C@H](CN[C@@H](Cc1ccccc1)C(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C40H43N5O7/c1-45(33(20-29-16-18-34(46)19-17-29)24-42-36(39(48)49)21-28-10-4-2-5-11-28)38(47)35(22-32-23-41-27-43-32)44-40(50)52-26-31-14-8-9-15-37(31)51-25-30-12-6-3-7-13-30/h2-19,23,27,33,35-36,42,46H,20-22,24-26H2,1H3,(H,41,43)(H,44,50)(H,48,49)/t33-,35-,36-/m0/s1
InChIKeyGNOUEZLCODIJQM-QBDOPFNQSA-N
XLogP4.89
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.81
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoate
CID 44629666
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953357
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22659525
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid (CID 46878866) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid is CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1OCc1ccccc1)[C@H](CN[C@@H](Cc1ccccc1)C(=O)O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid?
The InChIKey is GNOUEZLCODIJQM-QBDOPFNQSA-N. The full InChI is InChI=1S/C40H43N5O7/c1-45(33(20-29-16-18-34(46)19-17-29)24-42-36(39(48)49)21-28-10-4-2-5-11-28)38(47)35(22-32-23-41-27-43-32)44-40(50)52-26-31-14-8-9-15-37(31)51-25-30-12-6-3-7-13-30/h2-19,23,27,33,35-36,42,46H,20-22,24-26H2,1H3,(H,41,43)(H,44,50)(H,48,49)/t33-,35-,36-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid has a molecular weight of 705.81 g/mol, XLogP of 4.89, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46878866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).