(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C30H38N6O6S — CID 10240124

IUPAC(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(Cn3c(C)nc4cnccc43)CC2)C(=O)O)cc1
InChIInChI=1S/C30H38N6O6S/c1-20-5-7-23(8-6-20)43(41,42)36-15-3-4-27(36)29(38)33-24(30(39)40)9-10-28(37)34-16-12-22(13-17-34)19-35-21(2)32-25-18-31-14-11-26(25)35/h5-8,11,14,18,22,24,27H,3-4,9-10,12-13,15-17,19H2,1-2H3,(H,33,38)(H,39,40)/t24-,27-/m0/s1
InChIKeyWRTQAQSFRLBEJQ-IGKIAQTJSA-N
MW610.74 g/mol
LogP2.49
Rot. Bonds10

About (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 10240124) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID10240124
Molecular FormulaC30H38N6O6S
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC Name(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(Cn3c(C)nc4cnccc43)CC2)C(=O)O)cc1
InChIInChI=1S/C30H38N6O6S/c1-20-5-7-23(8-6-20)43(41,42)36-15-3-4-27(36)29(38)33-24(30(39)40)9-10-28(37)34-16-12-22(13-17-34)19-35-21(2)32-25-18-31-14-11-26(25)35/h5-8,11,14,18,22,24,27H,3-4,9-10,12-13,15-17,19H2,1-2H3,(H,33,38)(H,39,40)/t24-,27-/m0/s1
InChIKeyWRTQAQSFRLBEJQ-IGKIAQTJSA-N
XLogP2.49
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 10240124) is (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(Cn3c(C)nc4cnccc43)CC2)C(=O)O)cc1.
What is the InChIKey of (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is WRTQAQSFRLBEJQ-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-20-5-7-23(8-6-20)43(41,42)36-15-3-4-27(36)29(38)33-24(30(39)40)9-10-28(37)34-16-12-22(13-17-34)19-35-21(2)32-25-18-31-14-11-26(25)35/h5-8,11,14,18,22,24,27H,3-4,9-10,12-13,15-17,19H2,1-2H3,(H,33,38)(H,39,40)/t24-,27-/m0/s1.
What are the key properties of (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
(2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 610.74 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10240124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).