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

C41H46FN5O9 — CID 118184108

IUPAC7-[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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C41H46FN5O9/c1-5-45-22-31(39(51)52)37(49)30-20-32(42)34(21-33(30)45)46-15-17-47(18-16-46)41(54)56-24-28-11-13-29(14-12-28)43-38(50)26(4)19-35(48)36(25(2)3)44-40(53)55-23-27-9-7-6-8-10-27/h6-14,20-22,25-26,36H,5,15-19,23-24H2,1-4H3,(H,43,50)(H,44,53)(H,51,52)/t26-,36+/m1/s1
InChIKeyMBFJWIQRGGOEOW-MJVKXCJRSA-N
MW771.84 g/mol
LogP5.80
Rot. Bonds14

About 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

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 (PubChem CID 118184108) has the molecular formula C41H46FN5O9 and a molecular weight of 771.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID118184108
Molecular FormulaC41H46FN5O9
Molecular Weight771.84 g/mol
Exact Mass771.33
IUPAC Name7-[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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C41H46FN5O9/c1-5-45-22-31(39(51)52)37(49)30-20-32(42)34(21-33(30)45)46-15-17-47(18-16-46)41(54)56-24-28-11-13-29(14-12-28)43-38(50)26(4)19-35(48)36(25(2)3)44-40(53)55-23-27-9-7-6-8-10-27/h6-14,20-22,25-26,36H,5,15-19,23-24H2,1-4H3,(H,43,50)(H,44,53)(H,51,52)/t26-,36+/m1/s1
InChIKeyMBFJWIQRGGOEOW-MJVKXCJRSA-N
XLogP5.80
TPSA176.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione
CID 160686999
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
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
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
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-[[(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
7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane
CID 159014717
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-[[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-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 86276134

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is MBFJWIQRGGOEOW-MJVKXCJRSA-N. The full InChI is InChI=1S/C41H46FN5O9/c1-5-45-22-31(39(51)52)37(49)30-20-32(42)34(21-33(30)45)46-15-17-47(18-16-46)41(54)56-24-28-11-13-29(14-12-28)43-38(50)26(4)19-35(48)36(25(2)3)44-40(53)55-23-27-9-7-6-8-10-27/h6-14,20-22,25-26,36H,5,15-19,23-24H2,1-4H3,(H,43,50)(H,44,53)(H,51,52)/t26-,36+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 771.84 g/mol, XLogP of 5.80, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118184108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).