dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate

C61H90N12O16S2 — CID 159346531

About dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate

dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate (PubChem CID 159346531) has the molecular formula C61H90N12O16S2 and a molecular weight of 1311.59 g/mol. Its IUPAC name is dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate.

Molecular Properties

• Compound Name: dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate
• PubChem CID: 159346531
• Molecular Formula: C61H90N12O16S2
• Molecular Weight: 1311.59 g/mol
• Exact Mass: 1310.60
• IUPAC Name: dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate
• SMILES: C.CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)OC)CCN(C(=O)OC)CCN(C(=O)OC)CC1.COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)c1ccc(-c2ccc(S(C)=O)cc2)cc1
• InChI: InChI=1S/C32H32N6O6S2.C28H54N6O10.CH4/c1-38-19-26(29(39)25-13-4-20(16-28(25)38)17-36-32-33-14-15-34-32)30(40)35-18-27(31(41)44-2)37-46(43)24-11-7-22(8-12-24)21-5-9-23(10-6-21)45(3)42;1-29-7-5-17-42-19-21-44-22-20-43-18-6-8-30-25(35)23-31-9-10-32(24-26(36)39-2)12-14-34(28(38)41-4)16-15-33(13-11-31)27(37)40-3;/h4-16,19,27,37H,17-18H2,1-3H3,(H,35,40)(H2,33,34,36);29H,5-24H2,1-4H3,(H,30,35);1H4/t27-,45?,46?;;/m0../s1
• InChIKey: LGUISUDIBLSMNS-OMKUCLHNSA-N
• XLogP: 2.58
• TPSA: 324.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate?

The IUPAC name of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate (CID 159346531) is dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate.

What is the SMILES notation for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate?

The canonical SMILES for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate is C.CNCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)OC)CCN(C(=O)OC)CCN(C(=O)OC)CC1.COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)c1ccc(-c2ccc(S(C)=O)cc2)cc1.

What is the InChIKey of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate?

The InChIKey is LGUISUDIBLSMNS-OMKUCLHNSA-N. The full InChI is InChI=1S/C32H32N6O6S2.C28H54N6O10.CH4/c1-38-19-26(29(39)25-13-4-20(16-28(25)38)17-36-32-33-14-15-34-32)30(40)35-18-27(31(41)44-2)37-46(43)24-11-7-22(8-12-24)21-5-9-23(10-6-21)45(3)42;1-29-7-5-17-42-19-21-44-22-20-43-18-6-8-30-25(35)23-31-9-10-32(24-26(36)39-2)12-14-34(28(38)41-4)16-15-33(13-11-31)27(37)40-3;/h4-16,19,27,37H,17-18H2,1-3H3,(H,35,40)(H2,33,34,36);29H,5-24H2,1-4H3,(H,30,35);1H4/t27-,45?,46?;;/m0../s1.

What are the key properties of dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate?

dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate has a molecular weight of 1311.59 g/mol, XLogP of 2.58, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 7-(2-methoxy-2-oxoethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate;methane;methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-(4-methylsulfinylphenyl)phenyl]sulfinylamino]propanoate is sourced from PubChem (CID 159346531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).