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

C38H48FN7O8 — CID 118184150

IUPAC7-[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
SMILESCCNC(=O)C1(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1
InChIInChI=1S/C38H48FN7O8/c1-3-41-35(51)38(13-7-14-38)36(52)43-29(8-5-6-15-40)33(48)42-25-11-9-24(10-12-25)23-54-37(53)46-18-16-45(17-19-46)31-21-30-26(20-28(31)39)32(47)27(34(49)50)22-44(30)4-2/h9-12,20-22,29H,3-8,13-19,23,40H2,1-2H3,(H,41,51)(H,42,48)(H,43,52)(H,49,50)/t29-/m0/s1
InChIKeyJSXTYNRCCFOCJO-LJAQVGFWSA-N
MW749.84 g/mol
LogP3.18
Rot. Bonds15

About 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

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 (PubChem CID 118184150) has the molecular formula C38H48FN7O8 and a molecular weight of 749.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID118184150
Molecular FormulaC38H48FN7O8
Molecular Weight749.84 g/mol
Exact Mass749.35
IUPAC Name7-[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
SMILESCCNC(=O)C1(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1
InChIInChI=1S/C38H48FN7O8/c1-3-41-35(51)38(13-7-14-38)36(52)43-29(8-5-6-15-40)33(48)42-25-11-9-24(10-12-25)23-54-37(53)46-18-16-45(17-19-46)31-21-30-26(20-28(31)39)32(47)27(34(49)50)22-44(30)4-2/h9-12,20-22,29H,3-8,13-19,23,40H2,1-2H3,(H,41,51)(H,42,48)(H,43,52)(H,49,50)/t29-/m0/s1
InChIKeyJSXTYNRCCFOCJO-LJAQVGFWSA-N
XLogP3.18
TPSA205.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.84
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C1(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1.
What is the InChIKey of 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?
The InChIKey is JSXTYNRCCFOCJO-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H48FN7O8/c1-3-41-35(51)38(13-7-14-38)36(52)43-29(8-5-6-15-40)33(48)42-25-11-9-24(10-12-25)23-54-37(53)46-18-16-45(17-19-46)31-21-30-26(20-28(31)39)32(47)27(34(49)50)22-44(30)4-2/h9-12,20-22,29H,3-8,13-19,23,40H2,1-2H3,(H,41,51)(H,42,48)(H,43,52)(H,49,50)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 749.84 g/mol, XLogP of 3.18, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118184150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).