(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid

C39H37N5O6 — CID 15755329

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C39H37N5O6/c45-36(33(19-25-11-3-1-4-12-25)44-39(49)50-24-26-13-5-2-6-14-26)42-34(20-27-22-40-31-17-9-7-15-29(27)31)37(46)43-35(38(47)48)21-28-23-41-32-18-10-8-16-30(28)32/h1-18,22-23,33-35,40-41H,19-21,24H2,(H,42,45)(H,43,46)(H,44,49)(H,47,48)/t33-,34+,35+/m0/s1
InChIKeyRSPSRBBPGVZBDT-BMPTZRATSA-N
MW671.75 g/mol
LogP5.03
Rot. Bonds14

About (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 15755329) has the molecular formula C39H37N5O6 and a molecular weight of 671.75 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID15755329
Molecular FormulaC39H37N5O6
Molecular Weight671.75 g/mol
Exact Mass671.27
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C39H37N5O6/c45-36(33(19-25-11-3-1-4-12-25)44-39(49)50-24-26-13-5-2-6-14-26)42-34(20-27-22-40-31-17-9-7-15-29(27)31)37(46)43-35(38(47)48)21-28-23-41-32-18-10-8-16-30(28)32/h1-18,22-23,33-35,40-41H,19-21,24H2,(H,42,45)(H,43,46)(H,44,49)(H,47,48)/t33-,34+,35+/m0/s1
InChIKeyRSPSRBBPGVZBDT-BMPTZRATSA-N
XLogP5.03
TPSA165.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid (CID 15755329) is (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is RSPSRBBPGVZBDT-BMPTZRATSA-N. The full InChI is InChI=1S/C39H37N5O6/c45-36(33(19-25-11-3-1-4-12-25)44-39(49)50-24-26-13-5-2-6-14-26)42-34(20-27-22-40-31-17-9-7-15-29(27)31)37(46)43-35(38(47)48)21-28-23-41-32-18-10-8-16-30(28)32/h1-18,22-23,33-35,40-41H,19-21,24H2,(H,42,45)(H,43,46)(H,44,49)(H,47,48)/t33-,34+,35+/m0/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 671.75 g/mol, XLogP of 5.03, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 15755329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).