methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate

C50H60N8O13S2 — CID 59033676

About methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate

methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate (PubChem CID 59033676) has the molecular formula C50H60N8O13S2 and a molecular weight of 1045.21 g/mol. Its IUPAC name is methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate
• PubChem CID: 59033676
• Molecular Formula: C50H60N8O13S2
• Molecular Weight: 1045.21 g/mol
• Exact Mass: 1044.37
• IUPAC Name: methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C50H60N8O13S2/c1-57-24-23-51-49(57)54-32-37-11-20-42-45(31-37)58(2)34-43(46(42)59)47(60)53-33-44(48(61)67-3)56-73(65,66)41-18-14-39(15-19-41)38-12-16-40(17-13-38)72(63,64)55-22-8-26-69-28-30-70-29-27-68-25-7-21-52-50(62)71-35-36-9-5-4-6-10-36/h4-6,9-20,23-24,31,34,44,55-56H,7-8,21-22,25-30,32-33,35H2,1-3H3,(H,51,54)(H,52,62)(H,53,60)/t44-/m0/s1
• InChIKey: WIGBJOSMFGPNPL-SJARJILFSA-N
• XLogP: 3.84
• TPSA: 265.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.21
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate (CID 59033676) is methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate is COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1.

What is the InChIKey of methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate?

The InChIKey is WIGBJOSMFGPNPL-SJARJILFSA-N. The full InChI is InChI=1S/C50H60N8O13S2/c1-57-24-23-51-49(57)54-32-37-11-20-42-45(31-37)58(2)34-43(46(42)59)47(60)53-33-44(48(61)67-3)56-73(65,66)41-18-14-39(15-19-41)38-12-16-40(17-13-38)72(63,64)55-22-8-26-69-28-30-70-29-27-68-25-7-21-52-50(62)71-35-36-9-5-4-6-10-36/h4-6,9-20,23-24,31,34,44,55-56H,7-8,21-22,25-30,32-33,35H2,1-3H3,(H,51,54)(H,52,62)(H,53,60)/t44-/m0/s1.

What are the key properties of methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate?

methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate has a molecular weight of 1045.21 g/mol, XLogP of 3.84, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 59033676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).