[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate

C34H41FN2O4S2 — CID 164988484

IUPAC[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@H]1CC(S(=O)c2ccc(-c3ccccc3)cc2)CCCCS1)c1ccc(F)cc1
InChIInChI=1S/C34H41FN2O4S2/c1-23(2)32(36)34(39)41-20-19-30(26-11-15-27(35)16-12-26)37-33(38)31-22-29(10-6-7-21-42-31)43(40)28-17-13-25(14-18-28)24-8-4-3-5-9-24/h3-5,8-9,11-18,23,29-32H,6-7,10,19-22,36H2,1-2H3,(H,37,38)/t29?,30-,31+,32-,43?/m0/s1
InChIKeyGMXWXCXHPVRXLT-QWTTYJLQSA-N
MW624.84 g/mol
LogP6.42
Rot. Bonds11

About [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate

[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 164988484) has the molecular formula C34H41FN2O4S2 and a molecular weight of 624.84 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
PubChem CID164988484
Molecular FormulaC34H41FN2O4S2
Molecular Weight624.84 g/mol
Exact Mass624.25
IUPAC Name[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@H]1CC(S(=O)c2ccc(-c3ccccc3)cc2)CCCCS1)c1ccc(F)cc1
InChIInChI=1S/C34H41FN2O4S2/c1-23(2)32(36)34(39)41-20-19-30(26-11-15-27(35)16-12-26)37-33(38)31-22-29(10-6-7-21-42-31)43(40)28-17-13-25(14-18-28)24-8-4-3-5-9-24/h3-5,8-9,11-18,23,29-32H,6-7,10,19-22,36H2,1-2H3,(H,37,38)/t29?,30-,31+,32-,43?/m0/s1
InChIKeyGMXWXCXHPVRXLT-QWTTYJLQSA-N
XLogP6.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate (CID 164988484) is [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@H]1CC(S(=O)c2ccc(-c3ccccc3)cc2)CCCCS1)c1ccc(F)cc1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is GMXWXCXHPVRXLT-QWTTYJLQSA-N. The full InChI is InChI=1S/C34H41FN2O4S2/c1-23(2)32(36)34(39)41-20-19-30(26-11-15-27(35)16-12-26)37-33(38)31-22-29(10-6-7-21-42-31)43(40)28-17-13-25(14-18-28)24-8-4-3-5-9-24/h3-5,8-9,11-18,23,29-32H,6-7,10,19-22,36H2,1-2H3,(H,37,38)/t29?,30-,31+,32-,43?/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate?
[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 624.84 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).