benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C46H43N5O6 — CID 15755330

IUPACbenzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H43N5O6/c52-43(50-42(45(54)56-29-32-16-6-2-7-17-32)26-35-28-48-39-23-13-11-21-37(35)39)40(24-31-14-4-1-5-15-31)49-44(53)41(25-34-27-47-38-22-12-10-20-36(34)38)51-46(55)57-30-33-18-8-3-9-19-33/h1-23,27-28,40-42,47-48H,24-26,29-30H2,(H,49,53)(H,50,52)(H,51,55)/t40-,41+,42+/m0/s1
InChIKeyOQNVYYULCJAYNB-FEWNNGCESA-N
MW761.88 g/mol
LogP6.69
Rot. Bonds16

About benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 15755330) has the molecular formula C46H43N5O6 and a molecular weight of 761.88 g/mol. Its IUPAC name is benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID15755330
Molecular FormulaC46H43N5O6
Molecular Weight761.88 g/mol
Exact Mass761.32
IUPAC Namebenzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H43N5O6/c52-43(50-42(45(54)56-29-32-16-6-2-7-17-32)26-35-28-48-39-23-13-11-21-37(35)39)40(24-31-14-4-1-5-15-31)49-44(53)41(25-34-27-47-38-22-12-10-20-36(34)38)51-46(55)57-30-33-18-8-3-9-19-33/h1-23,27-28,40-42,47-48H,24-26,29-30H2,(H,49,53)(H,50,52)(H,51,55)/t40-,41+,42+/m0/s1
InChIKeyOQNVYYULCJAYNB-FEWNNGCESA-N
XLogP6.69
TPSA154.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.88
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 15755330) is benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is OQNVYYULCJAYNB-FEWNNGCESA-N. The full InChI is InChI=1S/C46H43N5O6/c52-43(50-42(45(54)56-29-32-16-6-2-7-17-32)26-35-28-48-39-23-13-11-21-37(35)39)40(24-31-14-4-1-5-15-31)49-44(53)41(25-34-27-47-38-22-12-10-20-36(34)38)51-46(55)57-30-33-18-8-3-9-19-33/h1-23,27-28,40-42,47-48H,24-26,29-30H2,(H,49,53)(H,50,52)(H,51,55)/t40-,41+,42+/m0/s1.
What are the key properties of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 761.88 g/mol, XLogP of 6.69, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 15755330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).