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

C49H68FN11O12 — CID 166964183

IUPAC7-[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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CN=C(N)N)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/C49H68FN11O12/c1-8-59-25-33(47(69)70)43(65)32-22-34(50)38(23-37(32)59)60-18-20-61(21-19-60)49(71)73-27-30-12-14-31(15-13-30)54-45(67)36(24-53-48(51)52)56-46(68)42(29(4)5)57-44(66)35(16-17-41(64)72-26-28(2)3)55-39(62)10-9-11-40(63)58(6)7/h12-15,22-23,25,28-29,35-36,42H,8-11,16-21,24,26-27H2,1-7H3,(H,54,67)(H,55,62)(H,56,68)(H,57,66)(H,69,70)(H4,51,52,53)/t35-,36-,42-/m0/s1
InChIKeyIHCPXKDUURKYPU-KVZRGUCQSA-N
MW1022.15 g/mol
LogP1.88
Rot. Bonds24

About 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

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 (PubChem CID 166964183) has the molecular formula C49H68FN11O12 and a molecular weight of 1022.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID166964183
Molecular FormulaC49H68FN11O12
Molecular Weight1022.15 g/mol
Exact Mass1021.50
IUPAC Name7-[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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CN=C(N)N)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/C49H68FN11O12/c1-8-59-25-33(47(69)70)43(65)32-22-34(50)38(23-37(32)59)60-18-20-61(21-19-60)49(71)73-27-30-12-14-31(15-13-30)54-45(67)36(24-53-48(51)52)56-46(68)42(29(4)5)57-44(66)35(16-17-41(64)72-26-28(2)3)55-39(62)10-9-11-40(63)58(6)7/h12-15,22-23,25,28-29,35-36,42H,8-11,16-21,24,26-27H2,1-7H3,(H,54,67)(H,55,62)(H,56,68)(H,57,66)(H,69,70)(H4,51,52,53)/t35-,36-,42-/m0/s1
InChIKeyIHCPXKDUURKYPU-KVZRGUCQSA-N
XLogP1.88
TPSA319.49 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.15
LogP ≤ 51.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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)-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
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
[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
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
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-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123153441
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-[[(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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CN=C(N)N)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)-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?
The InChIKey is IHCPXKDUURKYPU-KVZRGUCQSA-N. The full InChI is InChI=1S/C49H68FN11O12/c1-8-59-25-33(47(69)70)43(65)32-22-34(50)38(23-37(32)59)60-18-20-61(21-19-60)49(71)73-27-30-12-14-31(15-13-30)54-45(67)36(24-53-48(51)52)56-46(68)42(29(4)5)57-44(66)35(16-17-41(64)72-26-28(2)3)55-39(62)10-9-11-40(63)58(6)7/h12-15,22-23,25,28-29,35-36,42H,8-11,16-21,24,26-27H2,1-7H3,(H,54,67)(H,55,62)(H,56,68)(H,57,66)(H,69,70)(H4,51,52,53)/t35-,36-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1022.15 g/mol, XLogP of 1.88, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166964183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).