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

C62H98F3N9O16S — CID 178032823

IUPAC1-(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
SMILESCCC(=O)OC.CCC(C)CC(=O)O.CCCCCN(CCC)CC(=O)NCCNC(=O)CCCC(=O)NCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1.CCCN(CCC)CC(=O)O.NC(=O)CCc1cccc(OS(=O)(=O)F)c1
InChIInChI=1S/C35H51F2N7O6.C9H10FNO4S.C8H17NO2.C6H12O2.C4H8O2/c1-3-5-6-19-43(18-4-2)24-32(47)40-16-15-39-30(45)8-7-9-31(46)41-17-21-50-26-10-11-29-28(22-26)27(12-14-38-29)34(49)42-23-33(48)44-20-13-35(36,37)25-44;10-16(13,14)15-8-3-1-2-7(6-8)4-5-9(11)12;1-3-5-9(6-4-2)7-8(10)11;1-3-5(2)4-6(7)8;1-3-4(5)6-2/h10-12,14,22H,3-9,13,15-21,23-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,49);1-3,6H,4-5H2,(H2,11,12);3-7H2,1-2H3,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);3H2,1-2H3
InChIKeyAUNFXDFOLSJRBX-UHFFFAOYSA-N
MW1314.57 g/mol
LogP6.60
Rot. Bonds37

About 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

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 (PubChem CID 178032823) has the molecular formula C62H98F3N9O16S and a molecular weight of 1314.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID178032823
Molecular FormulaC62H98F3N9O16S
Molecular Weight1314.57 g/mol
Exact Mass1313.68
IUPAC Name1-(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
SMILESCCC(=O)OC.CCC(C)CC(=O)O.CCCCCN(CCC)CC(=O)NCCNC(=O)CCCC(=O)NCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1.CCCN(CCC)CC(=O)O.NC(=O)CCc1cccc(OS(=O)(=O)F)c1
InChIInChI=1S/C35H51F2N7O6.C9H10FNO4S.C8H17NO2.C6H12O2.C4H8O2/c1-3-5-6-19-43(18-4-2)24-32(47)40-16-15-39-30(45)8-7-9-31(46)41-17-21-50-26-10-11-29-28(22-26)27(12-14-38-29)34(49)42-23-33(48)44-20-13-35(36,37)25-44;10-16(13,14)15-8-3-1-2-7(6-8)4-5-9(11)12;1-3-5-9(6-4-2)7-8(10)11;1-3-5(2)4-6(7)8;1-3-4(5)6-2/h10-12,14,22H,3-9,13,15-21,23-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,49);1-3,6H,4-5H2,(H2,11,12);3-7H2,1-2H3,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);3H2,1-2H3
InChIKeyAUNFXDFOLSJRBX-UHFFFAOYSA-N
XLogP6.60
TPSA352.67 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.57
LogP ≤ 56.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile
CID 171621866
N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
CID 178032509
2-[2-[carboxymethyl-[2-[[2-[[5-[3-(3-fluorosulfonyloxyphenyl)propanoylamino]-6-oxo-6-[[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]phenyl]methylamino]hexyl]amino]-2-oxoethyl]-propylamino]ethyl]amino]ethyl-propylamino]acetic acid
CID 178032770
2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid
CID 171454570
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
CID 171107884
2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170126437
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-[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-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]pentanediamide
CID 175526507
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)OC.CCC(C)CC(=O)O.CCCCCN(CCC)CC(=O)NCCNC(=O)CCCC(=O)NCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)(F)C3)c2c1.CCCN(CCC)CC(=O)O.NC(=O)CCc1cccc(OS(=O)(=O)F)c1.
What is the InChIKey of 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?
The InChIKey is AUNFXDFOLSJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51F2N7O6.C9H10FNO4S.C8H17NO2.C6H12O2.C4H8O2/c1-3-5-6-19-43(18-4-2)24-32(47)40-16-15-39-30(45)8-7-9-31(46)41-17-21-50-26-10-11-29-28(22-26)27(12-14-38-29)34(49)42-23-33(48)44-20-13-35(36,37)25-44;10-16(13,14)15-8-3-1-2-7(6-8)4-5-9(11)12;1-3-5-9(6-4-2)7-8(10)11;1-3-5(2)4-6(7)8;1-3-4(5)6-2/h10-12,14,22H,3-9,13,15-21,23-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,49);1-3,6H,4-5H2,(H2,11,12);3-7H2,1-2H3,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1314.57 g/mol, XLogP of 6.60, 37 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178032823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).