7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C60H86FN11O16 — CID 166964081

IUPAC7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]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@H](CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C60H86FN11O16/c1-14-70-32-40(54(80)81)50(76)39-30-41(61)45(31-44(39)70)71-26-28-72(29-27-71)58(84)86-34-37-18-20-38(21-19-37)63-51(77)43(24-25-62-55(67-56(82)87-59(6,7)8)68-57(83)88-60(9,10)11)65-53(79)49(36(4)5)66-52(78)42(22-23-48(75)85-33-35(2)3)64-46(73)16-15-17-47(74)69(12)13/h18-21,30-32,35-36,42-43,49H,14-17,22-29,33-34H2,1-13H3,(H,63,77)(H,64,73)(H,65,79)(H,66,78)(H,80,81)(H2,62,67,68,82,83)/t42-,43-,49-/m0/s1
InChIKeyDUDLFTGVAIAFGE-NRVIKBNNSA-N
MW1236.41 g/mol
LogP5.40
Rot. Bonds25

About 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 166964081) has the molecular formula C60H86FN11O16 and a molecular weight of 1236.41 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID166964081
Molecular FormulaC60H86FN11O16
Molecular Weight1236.41 g/mol
Exact Mass1235.62
IUPAC Name7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]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@H](CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C60H86FN11O16/c1-14-70-32-40(54(80)81)50(76)39-30-41(61)45(31-44(39)70)71-26-28-72(29-27-71)58(84)86-34-37-18-20-38(21-19-37)63-51(77)43(24-25-62-55(67-56(82)87-59(6,7)8)68-57(83)88-60(9,10)11)65-53(79)49(36(4)5)66-52(78)42(22-23-48(75)85-33-35(2)3)64-46(73)16-15-17-47(74)69(12)13/h18-21,30-32,35-36,42-43,49H,14-17,22-29,33-34H2,1-13H3,(H,63,77)(H,64,73)(H,65,79)(H,66,78)(H,80,81)(H2,62,67,68,82,83)/t42-,43-,49-/m0/s1
InChIKeyDUDLFTGVAIAFGE-NRVIKBNNSA-N
XLogP5.40
TPSA344.11 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.41
LogP ≤ 55.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[4-[[4-[[(2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166964162
7-[4-[[4-[[(2S)-3-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166964183
7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162723615
7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162723601
7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162714581
[5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium
CID 162714582
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184472
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
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
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-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123153441
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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 166964081) is 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]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@H](CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21.
What is the InChIKey of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DUDLFTGVAIAFGE-NRVIKBNNSA-N. The full InChI is InChI=1S/C60H86FN11O16/c1-14-70-32-40(54(80)81)50(76)39-30-41(61)45(31-44(39)70)71-26-28-72(29-27-71)58(84)86-34-37-18-20-38(21-19-37)63-51(77)43(24-25-62-55(67-56(82)87-59(6,7)8)68-57(83)88-60(9,10)11)65-53(79)49(36(4)5)66-52(78)42(22-23-48(75)85-33-35(2)3)64-46(73)16-15-17-47(74)69(12)13/h18-21,30-32,35-36,42-43,49H,14-17,22-29,33-34H2,1-13H3,(H,63,77)(H,64,73)(H,65,79)(H,66,78)(H,80,81)(H2,62,67,68,82,83)/t42-,43-,49-/m0/s1.
What are the key properties of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1236.41 g/mol, XLogP of 5.40, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166964081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).