methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate

C38H51N9O9S — CID 59033598

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

methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate (PubChem CID 59033598) has the molecular formula C38H51N9O9S and a molecular weight of 809.95 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 59033598
• Molecular Formula: C38H51N9O9S
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.35
• IUPAC Name: methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate
• SMILES: CC[C@H](N)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/C38H51N9O9S/c1-7-29(39)36(51)41-13-12-40-32(48)9-8-16-56-26-17-23(2)34(24(3)18-26)57(53,54)45-30(37(52)55-6)21-43-35(50)28-22-47(5)31-19-25(10-11-27(31)33(28)49)20-44-38-42-14-15-46(38)4/h10-11,14-15,17-19,22,29-30,45H,7-9,12-13,16,20-21,39H2,1-6H3,(H,40,48)(H,41,51)(H,42,44)(H,43,50)/t29-,30-/m0/s1
• InChIKey: DMCOTNGITXZEQB-KYJUHHDHSA-N
• XLogP: 0.88
• TPSA: 246.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	0.88
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-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate (CID 59033598) is methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]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-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate is CC[C@H](N)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-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is DMCOTNGITXZEQB-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H51N9O9S/c1-7-29(39)36(51)41-13-12-40-32(48)9-8-16-56-26-17-23(2)34(24(3)18-26)57(53,54)45-30(37(52)55-6)21-43-35(50)28-22-47(5)31-19-25(10-11-27(31)33(28)49)20-44-38-42-14-15-46(38)4/h10-11,14-15,17-19,22,29-30,45H,7-9,12-13,16,20-21,39H2,1-6H3,(H,40,48)(H,41,51)(H,42,44)(H,43,50)/t29-,30-/m0/s1.

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

methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 809.95 g/mol, XLogP of 0.88, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[4-[2-[[(2S)-2-aminobutanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 59033598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).