methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C94H133N19O22S2 — CID 159464431

IUPACmethyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21.COC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(C)=O)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C51H74N10O12S.C43H59N9O10S/c1-10-14-39(58-50(68)73-51(5,6)7)47(66)54-21-13-26-72-25-12-20-53-43(63)18-17-42(62)52-19-11-23-61-32-38(44(64)37-16-15-36(29-41(37)61)30-57-49-55-22-24-60(49)8)46(65)56-31-40(48(67)71-9)59-74(69,70)45-34(3)27-33(2)28-35(45)4;1-28-22-29(2)40(30(3)23-28)63(59,60)50-35(42(58)61-6)26-48-41(57)34-27-52(36-24-32(10-11-33(36)39(34)56)25-49-43-47-17-19-51(43)5)18-7-14-45-37(54)12-13-38(55)46-16-9-21-62-20-8-15-44-31(4)53/h15-16,22,24,27-29,32,39-40,59H,10-14,17-21,23,25-26,30-31H2,1-9H3,(H,52,62)(H,53,63)(H,54,66)(H,55,57)(H,56,65)(H,58,68);10-11,17,19,22-24,27,35,50H,7-9,12-16,18,20-21,25-26H2,1-6H3,(H,44,53)(H,45,54)(H,46,55)(H,47,49)(H,48,57)/t39?,40-;35-/m00/s1
InChIKeyLUZPYTRLOZNHSX-LHNRWQCLSA-N
MW1945.34 g/mol
LogP5.39
Rot. Bonds54

About methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 159464431) has the molecular formula C94H133N19O22S2 and a molecular weight of 1945.34 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID159464431
Molecular FormulaC94H133N19O22S2
Molecular Weight1945.34 g/mol
Exact Mass1943.93
IUPAC Namemethyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21.COC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(C)=O)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C51H74N10O12S.C43H59N9O10S/c1-10-14-39(58-50(68)73-51(5,6)7)47(66)54-21-13-26-72-25-12-20-53-43(63)18-17-42(62)52-19-11-23-61-32-38(44(64)37-16-15-36(29-41(37)61)30-57-49-55-22-24-60(49)8)46(65)56-31-40(48(67)71-9)59-74(69,70)45-34(3)27-33(2)28-35(45)4;1-28-22-29(2)40(30(3)23-28)63(59,60)50-35(42(58)61-6)26-48-41(57)34-27-52(36-24-32(10-11-33(36)39(34)56)25-49-43-47-17-19-51(43)5)18-7-14-45-37(54)12-13-38(55)46-16-9-21-62-20-8-15-44-31(4)53/h15-16,22,24,27-29,32,39-40,59H,10-14,17-21,23,25-26,30-31H2,1-9H3,(H,52,62)(H,53,63)(H,54,66)(H,55,57)(H,56,65)(H,58,68);10-11,17,19,22-24,27,35,50H,7-9,12-16,18,20-21,25-26H2,1-6H3,(H,44,53)(H,45,54)(H,46,55)(H,47,49)(H,48,57)/t39?,40-;35-/m00/s1
InChIKeyLUZPYTRLOZNHSX-LHNRWQCLSA-N
XLogP5.39
TPSA538.23 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001945.34
LogP ≤ 55.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 159464431) is methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21.COC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(C)=O)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LUZPYTRLOZNHSX-LHNRWQCLSA-N. The full InChI is InChI=1S/C51H74N10O12S.C43H59N9O10S/c1-10-14-39(58-50(68)73-51(5,6)7)47(66)54-21-13-26-72-25-12-20-53-43(63)18-17-42(62)52-19-11-23-61-32-38(44(64)37-16-15-36(29-41(37)61)30-57-49-55-22-24-60(49)8)46(65)56-31-40(48(67)71-9)59-74(69,70)45-34(3)27-33(2)28-35(45)4;1-28-22-29(2)40(30(3)23-28)63(59,60)50-35(42(58)61-6)26-48-41(57)34-27-52(36-24-32(10-11-33(36)39(34)56)25-49-43-47-17-19-51(43)5)18-7-14-45-37(54)12-13-38(55)46-16-9-21-62-20-8-15-44-31(4)53/h15-16,22,24,27-29,32,39-40,59H,10-14,17-21,23,25-26,30-31H2,1-9H3,(H,52,62)(H,53,63)(H,54,66)(H,55,57)(H,56,65)(H,58,68);10-11,17,19,22-24,27,35,50H,7-9,12-16,18,20-21,25-26H2,1-6H3,(H,44,53)(H,45,54)(H,46,55)(H,47,49)(H,48,57)/t39?,40-;35-/m00/s1.
What are the key properties of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 1945.34 g/mol, XLogP of 5.39, 54 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;methyl (2S)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 159464431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).