1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C51H72F3N11O16S — CID 178032624

IUPAC1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
SMILESCO.NC(=O)CCc1ccc(OS(=O)(=O)F)cc1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)CCCC(=O)NCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC(F)(F)C4)c3c2)CC1
InChIInChI=1S/C41H58F2N10O11.C9H10FNO4S.CH4O/c42-41(43)7-12-53(29-41)37(58)25-48-40(63)31-6-8-44-33-5-4-30(24-32(31)33)64-23-11-47-35(56)3-1-2-34(55)45-9-10-46-36(57)26-50-15-13-49(21-22-54)14-16-51(27-38(59)60)19-20-52(18-17-50)28-39(61)62;10-16(13,14)15-8-4-1-7(2-5-8)3-6-9(11)12;1-2/h4-6,8,22,24H,1-3,7,9-21,23,25-29H2,(H,45,55)(H,46,57)(H,47,56)(H,48,63)(H,59,60)(H,61,62);1-2,4-5H,3,6H2,(H2,11,12);2H,1H3
InChIKeyFYNRRWFFXVQXHW-UHFFFAOYSA-N
MW1184.26 g/mol
LogP-1.37
Rot. Bonds27

About 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 178032624) has the molecular formula C51H72F3N11O16S and a molecular weight of 1184.26 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
PubChem CID178032624
Molecular FormulaC51H72F3N11O16S
Molecular Weight1184.26 g/mol
Exact Mass1183.48
IUPAC Name1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
SMILESCO.NC(=O)CCc1ccc(OS(=O)(=O)F)cc1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)CCCC(=O)NCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC(F)(F)C4)c3c2)CC1
InChIInChI=1S/C41H58F2N10O11.C9H10FNO4S.CH4O/c42-41(43)7-12-53(29-41)37(58)25-48-40(63)31-6-8-44-33-5-4-30(24-32(31)33)64-23-11-47-35(56)3-1-2-34(55)45-9-10-46-36(57)26-50-15-13-49(21-22-54)14-16-51(27-38(59)60)19-20-52(18-17-50)28-39(61)62;10-16(13,14)15-8-4-1-7(2-5-8)3-6-9(11)12;1-2/h4-6,8,22,24H,1-3,7,9-21,23,25-29H2,(H,45,55)(H,46,57)(H,47,56)(H,48,63)(H,59,60)(H,61,62);1-2,4-5H,3,6H2,(H2,11,12);2H,1H3
InChIKeyFYNRRWFFXVQXHW-UHFFFAOYSA-N
XLogP-1.37
TPSA370.15 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol with MolForge

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Related Compounds

1-(3-amino-3-oxopropyl)-3-fluorosulfonyloxybenzene;N'-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]-N-[2-[[2-[pentyl(propyl)amino]acetyl]amino]ethyl]pentanediamide;2-(dipropylamino)acetic acid;3-methylpentanoic acid;methyl propanoate
CID 178032823
2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[6-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170128832
2-[4-[2-[[(2S)-1-[[6-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-6-oxohexyl]amino]-5-[4-(4-methylphenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170126364
2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170126327
2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 170690378
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-5-[4-(4-iodophenyl)butanoylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170129977
2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170129664
2-[4-[2-[[(2S)-1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-1-yl]-6-oxohexyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170126379
2-[4-[2-[[1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-4-[2-[4-(4-methylphenyl)butanoylamino]ethoxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170126524
2-[4,7-bis(carboxymethyl)-10-[2-[[(1R)-1-[(2E)-2-[7-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-7-oxoheptylidene]hydrazinyl]-5-[4-(4-hydroxyphenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170131879
2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-1-[2-[(2S)-3-[4-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperidin-1-yl]-2-hydroxy-3-oxopropyl]sulfanylethylamino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170130289
(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
CID 174316669

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The IUPAC name of 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 178032624) is 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CO.NC(=O)CCc1ccc(OS(=O)(=O)F)cc1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)CCCC(=O)NCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC(F)(F)C4)c3c2)CC1.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
The InChIKey is FYNRRWFFXVQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58F2N10O11.C9H10FNO4S.CH4O/c42-41(43)7-12-53(29-41)37(58)25-48-40(63)31-6-8-44-33-5-4-30(24-32(31)33)64-23-11-47-35(56)3-1-2-34(55)45-9-10-46-36(57)26-50-15-13-49(21-22-54)14-16-51(27-38(59)60)19-20-52(18-17-50)28-39(61)62;10-16(13,14)15-8-4-1-7(2-5-8)3-6-9(11)12;1-2/h4-6,8,22,24H,1-3,7,9-21,23,25-29H2,(H,45,55)(H,46,57)(H,47,56)(H,48,63)(H,59,60)(H,61,62);1-2,4-5H,3,6H2,(H2,11,12);2H,1H3.
What are the key properties of 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?
1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 1184.26 g/mol, XLogP of -1.37, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-4-fluorosulfonyloxybenzene;2-[4-(carboxymethyl)-7-[2-[2-[[5-[2-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethylamino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 178032624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).