methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate

C60H62N8O8S — CID 88911937

About methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate

methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate (PubChem CID 88911937) has the molecular formula C60H62N8O8S and a molecular weight of 1055.27 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate
• PubChem CID: 88911937
• Molecular Formula: C60H62N8O8S
• Molecular Weight: 1055.27 g/mol
• Exact Mass: 1054.44
• IUPAC Name: methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1=O)NSc1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
• InChI: InChI=1S/C60H62N8O8S/c1-41-34-48(75-33-17-26-53(69)61-29-30-63-59(73)76-40-43-18-9-5-10-19-43)35-42(2)55(41)77-66-51(57(72)74-4)38-64-56(71)50-39-67(3)52-36-44(27-28-49(52)54(50)70)37-65-58-62-31-32-68(58)60(45-20-11-6-12-21-45,46-22-13-7-14-23-46)47-24-15-8-16-25-47/h5-16,18-25,27-28,31-32,34-36,39,51,66H,17,26,29-30,33,37-38,40H2,1-4H3,(H,61,69)(H,62,65)(H,63,73)(H,64,71)/t51-/m0/s1
• InChIKey: NNEKYGPTIQKULD-XHIZWQFQSA-N
• XLogP: 8.57
• TPSA: 195.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.27
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate (CID 88911937) is methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1=O)NSc1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C.

What is the InChIKey of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate?

The InChIKey is NNEKYGPTIQKULD-XHIZWQFQSA-N. The full InChI is InChI=1S/C60H62N8O8S/c1-41-34-48(75-33-17-26-53(69)61-29-30-63-59(73)76-40-43-18-9-5-10-19-43)35-42(2)55(41)77-66-51(57(72)74-4)38-64-56(71)50-39-67(3)52-36-44(27-28-49(52)54(50)70)37-65-58-62-31-32-68(58)60(45-20-11-6-12-21-45,46-22-13-7-14-23-46)47-24-15-8-16-25-47/h5-16,18-25,27-28,31-32,34-36,39,51,66H,17,26,29-30,33,37-38,40H2,1-4H3,(H,61,69)(H,62,65)(H,63,73)(H,64,71)/t51-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate?

methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate has a molecular weight of 1055.27 g/mol, XLogP of 8.57, 24 rotatable bonds, 5 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-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfanylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 88911937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).