7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C44H50FN7O9 — CID 144870793

IUPAC7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(/C=C/CCN)NC(=O)C5(NC(=O)OCc6ccccc6)C(C)C5C)cc4)CC3)cc21
InChIInChI=1S/C44H50FN7O9/c1-4-50-24-33(40(55)56)38(53)32-22-34(45)37(23-36(32)50)51-18-20-52(21-19-51)43(59)61-26-30-13-15-31(16-14-30)47-39(54)35(12-8-9-17-46)48-41(57)44(27(2)28(44)3)49-42(58)60-25-29-10-6-5-7-11-29/h5-8,10-16,22-24,27-28,35H,4,9,17-21,25-26,46H2,1-3H3,(H,47,54)(H,48,57)(H,49,58)(H,55,56)/b12-8+
InChIKeyLLWIYIJOVPVZFE-XYOKQWHBSA-N
MW839.92 g/mol
LogP4.60
Rot. Bonds15

About 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 144870793) has the molecular formula C44H50FN7O9 and a molecular weight of 839.92 g/mol. Its IUPAC name is 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID144870793
Molecular FormulaC44H50FN7O9
Molecular Weight839.92 g/mol
Exact Mass839.37
IUPAC Name7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(/C=C/CCN)NC(=O)C5(NC(=O)OCc6ccccc6)C(C)C5C)cc4)CC3)cc21
InChIInChI=1S/C44H50FN7O9/c1-4-50-24-33(40(55)56)38(53)32-22-34(45)37(23-36(32)50)51-18-20-52(21-19-51)43(59)61-26-30-13-15-31(16-14-30)47-39(54)35(12-8-9-17-46)48-41(57)44(27(2)28(44)3)49-42(58)60-25-29-10-6-5-7-11-29/h5-8,10-16,22-24,27-28,35H,4,9,17-21,25-26,46H2,1-3H3,(H,47,54)(H,48,57)(H,49,58)(H,55,56)/b12-8+
InChIKeyLLWIYIJOVPVZFE-XYOKQWHBSA-N
XLogP4.60
TPSA214.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.92
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 144870746
1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173304
7-[4-[[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184108
7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 144870768
1-ethyl-6-fluoro-7-[4-[[4-[2-[5-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3,4-oxadiazol-2-yl]propanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184462
7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122553894
7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123781438
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184406
1-ethyl-6-fluoro-7-[4-[[4-[2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173248
1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173267
7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184118
7-[4-[[4-[[(2S)-6-amino-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184150

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 144870793) is 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(/C=C/CCN)NC(=O)C5(NC(=O)OCc6ccccc6)C(C)C5C)cc4)CC3)cc21.
What is the InChIKey of 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LLWIYIJOVPVZFE-XYOKQWHBSA-N. The full InChI is InChI=1S/C44H50FN7O9/c1-4-50-24-33(40(55)56)38(53)32-22-34(45)37(23-36(32)50)51-18-20-52(21-19-51)43(59)61-26-30-13-15-31(16-14-30)47-39(54)35(12-8-9-17-46)48-41(57)44(27(2)28(44)3)49-42(58)60-25-29-10-6-5-7-11-29/h5-8,10-16,22-24,27-28,35H,4,9,17-21,25-26,46H2,1-3H3,(H,47,54)(H,48,57)(H,49,58)(H,55,56)/b12-8+.
What are the key properties of 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 839.92 g/mol, XLogP of 4.60, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[[(E)-6-amino-2-[[2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]hex-3-enoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 144870793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).