6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid

C31H38N6O5S — CID 173476835

IUPAC6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(N)C(C)C)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@H](CO)C(C)(C)C)cn1
InChIInChI=1S/C31H38N6O5S/c1-7-33-30(42)36-25-11-18(28-35-22(15-43-28)26(32)16(2)3)20(12-34-25)17-8-9-23-19(10-17)27(39)21(29(40)41)13-37(23)24(14-38)31(4,5)6/h8-13,15-16,24,26,38H,7,14,32H2,1-6H3,(H,40,41)(H2,33,34,36,42)/t24-,26?/m1/s1
InChIKeyJYSFLVIGXJBEMP-RMVMEJTISA-N
MW606.75 g/mol
LogP5.26
Rot. Bonds9

About 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 173476835) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID173476835
Molecular FormulaC31H38N6O5S
Molecular Weight606.75 g/mol
Exact Mass606.26
IUPAC Name6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(N)C(C)C)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@H](CO)C(C)(C)C)cn1
InChIInChI=1S/C31H38N6O5S/c1-7-33-30(42)36-25-11-18(28-35-22(15-43-28)26(32)16(2)3)20(12-34-25)17-8-9-23-19(10-17)27(39)21(29(40)41)13-37(23)24(14-38)31(4,5)6/h8-13,15-16,24,26,38H,7,14,32H2,1-6H3,(H,40,41)(H2,33,34,36,42)/t24-,26?/m1/s1
InChIKeyJYSFLVIGXJBEMP-RMVMEJTISA-N
XLogP5.26
TPSA172.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 173476835) is 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(N)C(C)C)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@H](CO)C(C)(C)C)cn1.
What is the InChIKey of 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JYSFLVIGXJBEMP-RMVMEJTISA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-7-33-30(42)36-25-11-18(28-35-22(15-43-28)26(32)16(2)3)20(12-34-25)17-8-9-23-19(10-17)27(39)21(29(40)41)13-37(23)24(14-38)31(4,5)6/h8-13,15-16,24,26,38H,7,14,32H2,1-6H3,(H,40,41)(H2,33,34,36,42)/t24-,26?/m1/s1.
What are the key properties of 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 606.75 g/mol, XLogP of 5.26, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 173476835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).