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

C35H34N2O5 — CID 42632376

IUPAC[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H34N2O5/c1-24(38)41-22-27(20-25-12-4-2-5-13-25)36-34(39)33(21-26-14-6-3-7-15-26)37-35(40)42-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-23H2,1H3,(H,36,39)(H,37,40)/t27-,33+/m1/s1
InChIKeyDVPKYZOLIZYFOE-SYBRLPANSA-N
MW562.67 g/mol
LogP5.43
Rot. Bonds11

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

[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 42632376) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
PubChem CID42632376
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H34N2O5/c1-24(38)41-22-27(20-25-12-4-2-5-13-25)36-34(39)33(21-26-14-6-3-7-15-26)37-35(40)42-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-23H2,1H3,(H,36,39)(H,37,40)/t27-,33+/m1/s1
InChIKeyDVPKYZOLIZYFOE-SYBRLPANSA-N
XLogP5.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.43
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] acetate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (CID 42632376) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is DVPKYZOLIZYFOE-SYBRLPANSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-24(38)41-22-27(20-25-12-4-2-5-13-25)36-34(39)33(21-26-14-6-3-7-15-26)37-35(40)42-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-23H2,1H3,(H,36,39)(H,37,40)/t27-,33+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 562.67 g/mol, XLogP of 5.43, 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-phenylpropanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 42632376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).