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

C36H36N2O5 — CID 46703341

IUPAC[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H36N2O5/c1-24(2)33(38-36(41)43-23-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32)34(39)37-27(21-25-13-5-3-6-14-25)22-42-35(40)26-15-7-4-8-16-26/h3-20,24,27,32-33H,21-23H2,1-2H3,(H,37,39)(H,38,41)/t27-,33+/m1/s1
InChIKeySUXKEMFYYTWXCS-SYBRLPANSA-N
MW576.69 g/mol
LogP6.13
Rot. Bonds11

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

[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate (PubChem CID 46703341) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
PubChem CID46703341
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H36N2O5/c1-24(2)33(38-36(41)43-23-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32)34(39)37-27(21-25-13-5-3-6-14-25)22-42-35(40)26-15-7-4-8-16-26/h3-20,24,27,32-33H,21-23H2,1-2H3,(H,37,39)(H,38,41)/t27-,33+/m1/s1
InChIKeySUXKEMFYYTWXCS-SYBRLPANSA-N
XLogP6.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.13
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-methylbutanoyl]amino]-3-phenylpropyl] benzoate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate (CID 46703341) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate?
The InChIKey is SUXKEMFYYTWXCS-SYBRLPANSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-24(2)33(38-36(41)43-23-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32)34(39)37-27(21-25-13-5-3-6-14-25)22-42-35(40)26-15-7-4-8-16-26/h3-20,24,27,32-33H,21-23H2,1-2H3,(H,37,39)(H,38,41)/t27-,33+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate has a molecular weight of 576.69 g/mol, XLogP of 6.13, 11 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-methylbutanoyl]amino]-3-phenylpropyl] benzoate is sourced from PubChem (CID 46703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).