3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid

C55H63N11O11S — CID 59887089

IUPAC3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid
SMILESCn1cc(C(=O)NCC(NCc2ccc(-c3ccc(CNCCCOCCOCCOCCCNC(=O)c4ccc(N/N=C/c5ccccc5S(=O)(=O)O)nc4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C55H63N11O11S/c1-66-37-46(51(67)45-18-12-40(30-48(45)66)33-63-55-58-22-23-59-55)53(69)62-36-47(54(70)71)60-32-39-10-15-42(16-11-39)41-13-8-38(9-14-41)31-56-20-4-24-75-26-28-77-29-27-76-25-5-21-57-52(68)44-17-19-50(61-34-44)65-64-35-43-6-2-3-7-49(43)78(72,73)74/h2-3,6-19,22-23,30,34-35,37,47,56,60H,4-5,20-21,24-29,31-33,36H2,1H3,(H,57,68)(H,61,65)(H,62,69)(H,70,71)(H2,58,59,63)(H,72,73,74)/b64-35+
InChIKeyUDSYRBVTRVODJY-CUDFYTKYSA-N
MW1086.24 g/mol
LogP4.95
Rot. Bonds32

About 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid (PubChem CID 59887089) has the molecular formula C55H63N11O11S and a molecular weight of 1086.24 g/mol. Its IUPAC name is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid
PubChem CID59887089
Molecular FormulaC55H63N11O11S
Molecular Weight1086.24 g/mol
Exact Mass1085.44
IUPAC Name3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid
SMILESCn1cc(C(=O)NCC(NCc2ccc(-c3ccc(CNCCCOCCOCCOCCCNC(=O)c4ccc(N/N=C/c5ccccc5S(=O)(=O)O)nc4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
InChIInChI=1S/C55H63N11O11S/c1-66-37-46(51(67)45-18-12-40(30-48(45)66)33-63-55-58-22-23-59-55)53(69)62-36-47(54(70)71)60-32-39-10-15-42(16-11-39)41-13-8-38(9-14-41)31-56-20-4-24-75-26-28-77-29-27-76-25-5-21-57-52(68)44-17-19-50(61-34-44)65-64-35-43-6-2-3-7-49(43)78(72,73)74/h2-3,6-19,22-23,30,34-35,37,47,56,60H,4-5,20-21,24-29,31-33,36H2,1H3,(H,57,68)(H,61,65)(H,62,69)(H,70,71)(H2,58,59,63)(H,72,73,74)/b64-35+
InChIKeyUDSYRBVTRVODJY-CUDFYTKYSA-N
XLogP4.95
TPSA301.61 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.24
LogP ≤ 54.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 142212965
2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 20614171
CID 59887063
CID 59887063
CID 172918532
CID 172918532
2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 172922702
2-[(E)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59033658
2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 91321721
methyl 2-[[4-[4-(ethylaminomethyl)phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoate
CID 20617763
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 22626886
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid;lutetium-177
CID 10124921
1-[3-[[2-[4,7-bis(hydroxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-N-[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]quinoline-3-carboxamide;carbon dioxide;2-[(Z)-[[5-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;methanol
CID 91270265
2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
CID 20728837

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid (CID 59887089) is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid is Cn1cc(C(=O)NCC(NCc2ccc(-c3ccc(CNCCCOCCOCCOCCCNC(=O)c4ccc(N/N=C/c5ccccc5S(=O)(=O)O)nc4)cc3)cc2)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.
What is the InChIKey of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid?
The InChIKey is UDSYRBVTRVODJY-CUDFYTKYSA-N. The full InChI is InChI=1S/C55H63N11O11S/c1-66-37-46(51(67)45-18-12-40(30-48(45)66)33-63-55-58-22-23-59-55)53(69)62-36-47(54(70)71)60-32-39-10-15-42(16-11-39)41-13-8-38(9-14-41)31-56-20-4-24-75-26-28-77-29-27-76-25-5-21-57-52(68)44-17-19-50(61-34-44)65-64-35-43-6-2-3-7-49(43)78(72,73)74/h2-3,6-19,22-23,30,34-35,37,47,56,60H,4-5,20-21,24-29,31-33,36H2,1H3,(H,57,68)(H,61,65)(H,62,69)(H,70,71)(H2,58,59,63)(H,72,73,74)/b64-35+.
What are the key properties of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid?
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid has a molecular weight of 1086.24 g/mol, XLogP of 4.95, 32 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[[3-[2-[2-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 59887089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).