methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate

C39H53N9O9S — CID 59033553

About methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate

methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate (PubChem CID 59033553) has the molecular formula C39H53N9O9S and a molecular weight of 823.97 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 59033553
• Molecular Formula: C39H53N9O9S
• Molecular Weight: 823.97 g/mol
• Exact Mass: 823.37
• IUPAC Name: methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate
• SMILES: CC[C@H](NC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4nccn4C)ccc3c2=O)C(=O)OC)c(C)c1
• InChI: InChI=1S/C39H53N9O9S/c1-8-30(40-4)37(52)42-14-13-41-33(49)10-9-17-57-27-18-24(2)35(25(3)19-27)58(54,55)46-31(38(53)56-7)22-44-36(51)29-23-48(6)32-20-26(11-12-28(32)34(29)50)21-45-39-43-15-16-47(39)5/h11-12,15-16,18-20,23,30-31,40,46H,8-10,13-14,17,21-22H2,1-7H3,(H,41,49)(H,42,52)(H,43,45)(H,44,51)/t30-,31-/m0/s1
• InChIKey: COIVOUXWIUXDTH-CONSDPRKSA-N
• XLogP: 1.14
• TPSA: 232.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.97
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate (CID 59033553) is methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate is CC[C@H](NC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4nccn4C)ccc3c2=O)C(=O)OC)c(C)c1.

What is the InChIKey of methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is COIVOUXWIUXDTH-CONSDPRKSA-N. The full InChI is InChI=1S/C39H53N9O9S/c1-8-30(40-4)37(52)42-14-13-41-33(49)10-9-17-57-27-18-24(2)35(25(3)19-27)58(54,55)46-31(38(53)56-7)22-44-36(51)29-23-48(6)32-20-26(11-12-28(32)34(29)50)21-45-39-43-15-16-47(39)5/h11-12,15-16,18-20,23,30-31,40,46H,8-10,13-14,17,21-22H2,1-7H3,(H,41,49)(H,42,52)(H,43,45)(H,44,51)/t30-,31-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 823.97 g/mol, XLogP of 1.14, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2S)-2-(methylamino)butanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 59033553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).