disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H26FN5Na2O8S — CID 70364518

IUPACdisodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(CNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)S[C@@H]2[C@@H](CCO)C(=O)N12.[Na+].[Na+]
InChIInChI=1S/C27H28FN5O8S.2Na/c28-17-9-15-18(32(13-1-2-13)12-16(22(15)35)25(37)38)10-19(17)30-4-6-31(7-5-30)27(41)29-11-20-21(26(39)40)33-23(36)14(3-8-34)24(33)42-20;;/h9-10,12-14,24,34H,1-8,11H2,(H,29,41)(H,37,38)(H,39,40);;/q;2*+1/p-2/t14-,24+;;/m0../s1
InChIKeyVFVYHNFBOVREEB-IYXZSUEYSA-L
MW645.58 g/mol
LogP-7.45
Rot. Bonds8

About disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70364518) has the molecular formula C27H26FN5Na2O8S and a molecular weight of 645.58 g/mol. Its IUPAC name is disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namedisodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70364518
Molecular FormulaC27H26FN5Na2O8S
Molecular Weight645.58 g/mol
Exact Mass645.13
IUPAC Namedisodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(CNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)S[C@@H]2[C@@H](CCO)C(=O)N12.[Na+].[Na+]
InChIInChI=1S/C27H28FN5O8S.2Na/c28-17-9-15-18(32(13-1-2-13)12-16(22(15)35)25(37)38)10-19(17)30-4-6-31(7-5-30)27(41)29-11-20-21(26(39)40)33-23(36)14(3-8-34)24(33)42-20;;/h9-10,12-14,24,34H,1-8,11H2,(H,29,41)(H,37,38)(H,39,40);;/q;2*+1/p-2/t14-,24+;;/m0../s1
InChIKeyVFVYHNFBOVREEB-IYXZSUEYSA-L
XLogP-7.45
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 5-7.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70296489
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15748392
disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 67709482
potassium (4S,5R,6S)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23695896
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70447743
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111

Frequently Asked Questions

What is the IUPAC name of disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70364518) is disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=C(CNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)S[C@@H]2[C@@H](CCO)C(=O)N12.[Na+].[Na+].
What is the InChIKey of disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VFVYHNFBOVREEB-IYXZSUEYSA-L. The full InChI is InChI=1S/C27H28FN5O8S.2Na/c28-17-9-15-18(32(13-1-2-13)12-16(22(15)35)25(37)38)10-19(17)30-4-6-31(7-5-30)27(41)29-11-20-21(26(39)40)33-23(36)14(3-8-34)24(33)42-20;;/h9-10,12-14,24,34H,1-8,11H2,(H,29,41)(H,37,38)(H,39,40);;/q;2*+1/p-2/t14-,24+;;/m0../s1.
What are the key properties of disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 645.58 g/mol, XLogP of -7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(5R,6S)-3-[[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]amino]methyl]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70364518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).