[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate

C40H36N2O5 — CID 46703042

IUPAC[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H36N2O5/c43-38(41-31(24-28-14-4-1-5-15-28)26-46-39(44)30-18-8-3-9-19-30)37(25-29-16-6-2-7-17-29)42-40(45)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36-37H,24-27H2,(H,41,43)(H,42,45)/t31-,37+/m1/s1
InChIKeyBNTZROCDSQUMRA-XLNFBEDTSA-N
MW624.74 g/mol
LogP6.72
Rot. Bonds12

About [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate

[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate (PubChem CID 46703042) has the molecular formula C40H36N2O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
PubChem CID46703042
Molecular FormulaC40H36N2O5
Molecular Weight624.74 g/mol
Exact Mass624.26
IUPAC Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H36N2O5/c43-38(41-31(24-28-14-4-1-5-15-28)26-46-39(44)30-18-8-3-9-19-30)37(25-29-16-6-2-7-17-29)42-40(45)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36-37H,24-27H2,(H,41,43)(H,42,45)/t31-,37+/m1/s1
InChIKeyBNTZROCDSQUMRA-XLNFBEDTSA-N
XLogP6.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate (CID 46703042) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The InChIKey is BNTZROCDSQUMRA-XLNFBEDTSA-N. The full InChI is InChI=1S/C40H36N2O5/c43-38(41-31(24-28-14-4-1-5-15-28)26-46-39(44)30-18-8-3-9-19-30)37(25-29-16-6-2-7-17-29)42-40(45)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36-37H,24-27H2,(H,41,43)(H,42,45)/t31-,37+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate has a molecular weight of 624.74 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate is sourced from PubChem (CID 46703042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).