[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate

C39H42N2O6 — CID 42632496

IUPAC[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H42N2O6/c1-26(42)45-24-29(22-27-12-6-5-7-13-27)40-37(43)36(23-28-18-20-30(21-19-28)47-39(2,3)4)41-38(44)46-25-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35/h5-21,29,35-36H,22-25H2,1-4H3,(H,40,43)(H,41,44)/t29-,36-/m0/s1
InChIKeyHIYYVBHKGZVKPF-IVUOSGLUSA-N
MW634.77 g/mol
LogP6.60
Rot. Bonds12

About [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate

[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 42632496) has the molecular formula C39H42N2O6 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate
PubChem CID42632496
Molecular FormulaC39H42N2O6
Molecular Weight634.77 g/mol
Exact Mass634.30
IUPAC Name[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H42N2O6/c1-26(42)45-24-29(22-27-12-6-5-7-13-27)40-37(43)36(23-28-18-20-30(21-19-28)47-39(2,3)4)41-38(44)46-25-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35/h5-21,29,35-36H,22-25H2,1-4H3,(H,40,43)(H,41,44)/t29-,36-/m0/s1
InChIKeyHIYYVBHKGZVKPF-IVUOSGLUSA-N
XLogP6.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate (CID 42632496) is [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is HIYYVBHKGZVKPF-IVUOSGLUSA-N. The full InChI is InChI=1S/C39H42N2O6/c1-26(42)45-24-29(22-27-12-6-5-7-13-27)40-37(43)36(23-28-18-20-30(21-19-28)47-39(2,3)4)41-38(44)46-25-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35/h5-21,29,35-36H,22-25H2,1-4H3,(H,40,43)(H,41,44)/t29-,36-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate?
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 634.77 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 42632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).