methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate

C31H31N5O8S — CID 58746774

About methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 58746774) has the molecular formula C31H31N5O8S and a molecular weight of 633.68 g/mol. Its IUPAC name is methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 58746774
• Molecular Formula: C31H31N5O8S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.19
• IUPAC Name: methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)N[C@H](Cc3ccccc3)C(=O)OC)[nH]c2c1
• InChI: InChI=1S/C31H31N5O8S/c1-43-29(38)21-12-13-22-23(16-21)33-28(32-22)24(14-19-8-10-20(11-9-19)26-17-27(37)36-45(26,41)42)34-31(40)35-25(30(39)44-2)15-18-6-4-3-5-7-18/h3-13,16,24-26H,14-15,17H2,1-2H3,(H,32,33)(H,36,37)(H2,34,35,40)/t24?,25-,26?/m1/s1
• InChIKey: RAGNZEZRJKYHRT-GXUWAKPLSA-N
• XLogP: 2.61
• TPSA: 185.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 58746774) is methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)N[C@H](Cc3ccccc3)C(=O)OC)[nH]c2c1.

What is the InChIKey of methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is RAGNZEZRJKYHRT-GXUWAKPLSA-N. The full InChI is InChI=1S/C31H31N5O8S/c1-43-29(38)21-12-13-22-23(16-21)33-28(32-22)24(14-19-8-10-20(11-9-19)26-17-27(37)36-45(26,41)42)34-31(40)35-25(30(39)44-2)15-18-6-4-3-5-7-18/h3-13,16,24-26H,14-15,17H2,1-2H3,(H,32,33)(H,36,37)(H2,34,35,40)/t24?,25-,26?/m1/s1.

What are the key properties of methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 633.68 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 58746774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).