2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C27H34N6O7S — CID 22397958

IUPAC2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2C2=NOC(CC(NS(C)(=O)=O)C(=O)O)C2)nc1
InChIInChI=1S/C27H34N6O7S/c1-16-6-4-5-7-21(16)30-27(37)29-19-9-8-18(28-15-19)12-24(34)33-11-10-17(2)25(33)22-13-20(40-31-22)14-23(26(35)36)32-41(3,38)39/h4-9,15,17,20,23,25,32H,10-14H2,1-3H3,(H,35,36)(H2,29,30,37)
InChIKeySHAKREJCRBNXDJ-UHFFFAOYSA-N
MW586.67 g/mol
LogP2.35
Rot. Bonds10

About 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 22397958) has the molecular formula C27H34N6O7S and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
PubChem CID22397958
Molecular FormulaC27H34N6O7S
Molecular Weight586.67 g/mol
Exact Mass586.22
IUPAC Name2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2C2=NOC(CC(NS(C)(=O)=O)C(=O)O)C2)nc1
InChIInChI=1S/C27H34N6O7S/c1-16-6-4-5-7-21(16)30-27(37)29-19-9-8-18(28-15-19)12-24(34)33-11-10-17(2)25(33)22-13-20(40-31-22)14-23(26(35)36)32-41(3,38)39/h4-9,15,17,20,23,25,32H,10-14H2,1-3H3,(H,35,36)(H2,29,30,37)
InChIKeySHAKREJCRBNXDJ-UHFFFAOYSA-N
XLogP2.35
TPSA179.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 22397958) is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2C2=NOC(CC(NS(C)(=O)=O)C(=O)O)C2)nc1.
What is the InChIKey of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is SHAKREJCRBNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O7S/c1-16-6-4-5-7-21(16)30-27(37)29-19-9-8-18(28-15-19)12-24(34)33-11-10-17(2)25(33)22-13-20(40-31-22)14-23(26(35)36)32-41(3,38)39/h4-9,15,17,20,23,25,32H,10-14H2,1-3H3,(H,35,36)(H2,29,30,37).
What are the key properties of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 586.67 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 22397958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).