methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

C29H32N4O6S — CID 21025244

IUPACmethyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(NC(=O)c2ccncc2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N4O6S/c1-20-6-12-24(13-7-20)40(37,38)33(27(35)25-5-4-16-31-25)29(2,28(36)39-3)19-21-8-10-23(11-9-21)32-26(34)22-14-17-30-18-15-22/h6-15,17-18,25,31H,4-5,16,19H2,1-3H3,(H,32,34)/t25-,29-/m0/s1
InChIKeyTZIAIJGZGKKSFY-SVEHJYQDSA-N
MW564.66 g/mol
LogP3.09
Rot. Bonds9

About methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (PubChem CID 21025244) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
PubChem CID21025244
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Namemethyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(NC(=O)c2ccncc2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N4O6S/c1-20-6-12-24(13-7-20)40(37,38)33(27(35)25-5-4-16-31-25)29(2,28(36)39-3)19-21-8-10-23(11-9-21)32-26(34)22-14-17-30-18-15-22/h6-15,17-18,25,31H,4-5,16,19H2,1-3H3,(H,32,34)/t25-,29-/m0/s1
InChIKeyTZIAIJGZGKKSFY-SVEHJYQDSA-N
XLogP3.09
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (CID 21025244) is methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is COC(=O)[C@](C)(Cc1ccc(NC(=O)c2ccncc2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The InChIKey is TZIAIJGZGKKSFY-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-20-6-12-24(13-7-20)40(37,38)33(27(35)25-5-4-16-31-25)29(2,28(36)39-3)19-21-8-10-23(11-9-21)32-26(34)22-14-17-30-18-15-22/h6-15,17-18,25,31H,4-5,16,19H2,1-3H3,(H,32,34)/t25-,29-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate has a molecular weight of 564.66 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is sourced from PubChem (CID 21025244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).